GENERAL INFO

Title: /Mechanism TFA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479624
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C2HF3O2
Calculation type: Single point Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -526.854027676 Eh
Zero-point correction 0.039911 Eh
Thermal correction to Energy 0.046064 Eh
Thermal correction to Enthalpy 0.047009 Eh
Thermal correction to Gibbs Free Energy 0.008771 Eh
Sum of electronic and zero-point Energies -526.814116 Eh
Sum of electronic and thermal Energies -526.807963 Eh
Sum of electronic and thermal Enthalpies -526.807019 Eh
Sum of electronic and thermal Free Energies -526.845257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7603 -1.3639 -0.0000 2.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1525 -41.1264 -37.1061 -4.2007 -0.0011 -0.0000

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