GENERAL INFO

Title: 000073947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 F 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -452.312850327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4560 -0.5452 0.1498 3.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8131 -35.6075 -34.6867 -0.8780 0.2354 0.2967

JOB |

Energies

Energy Value Units
SCF Done: -452.312841004 Eh
Zero-point correction 0.053903 Eh
Thermal correction to Energy 0.060240 Eh
Thermal correction to Enthalpy 0.061184 Eh
Thermal correction to Gibbs Free Energy 0.023519 Eh
Sum of electronic and zero-point Energies -452.258938 Eh
Sum of electronic and thermal Energies -452.252601 Eh
Sum of electronic and thermal Enthalpies -452.251657 Eh
Sum of electronic and thermal Free Energies -452.289322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4682 -0.4844 0.0041 3.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7565 -35.7682 -34.5995 0.5986 -0.0049 0.0129

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