I have been performing isodesmic reaction calculations and one of my molecules is Fluoroform. It has already been optimized and its frequencies checked at the HF level of theory. However, when I went to calculate the energy at B3LYP/6‐311+G(3df,2p) I received an error. I have isolated my error to the route section.
Below is my input file:
#T B3LYP/6‐311+G(3df,2p) Temperature =0 Optimization of Fluoroform 0 1 C F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 H 1 B4 2 A3 3 D2 B1 1.490000000 B2 1.490000000 B3 1.490000000 B4 1.090000000 A1 109.4712206 A2 109.4712206 A3 109.4712206 D1 -120.0000000 D2 120.0000000
Additionally, here is the error output Gaussian prints on termination:
QPErr --- A syntax error was detected in the input line. #T B3LYP/6â€311+G(3df,2p) Temperature = ' Last state= "GCL" TCursr= 3523 LCursr= 10 Error termination via Lnk1e in /cluster/software/gaussian/gaussian-09-D.01/g09/l1.exe