GENERAL INFO

Title: /Mechanism TFA-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479632
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C2F3O2
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -526.329326056 Eh
Zero-point correction 0.026569 Eh
Thermal correction to Energy 0.032558 Eh
Thermal correction to Enthalpy 0.033502 Eh
Thermal correction to Gibbs Free Energy -0.005523 Eh
Sum of electronic and zero-point Energies -526.302757 Eh
Sum of electronic and thermal Energies -526.296768 Eh
Sum of electronic and thermal Enthalpies -526.295824 Eh
Sum of electronic and thermal Free Energies -526.334849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7861 0.1167 -0.0001 4.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2371 -48.7495 -39.6973 0.0516 0.0000 0.0000

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