GENERAL INFO

Title: 000013529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 6 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: -789.045956582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2503 -1.7485 -2.4314 3.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1551 -53.5745 -53.8079 3.7355 0.5357 3.3598

JOB |

Energies

Energy Value Units
SCF Done: -789.045944504 Eh
Zero-point correction 0.057019 Eh
Thermal correction to Energy 0.066979 Eh
Thermal correction to Enthalpy 0.067923 Eh
Thermal correction to Gibbs Free Energy 0.020848 Eh
Sum of electronic and zero-point Energies -788.988925 Eh
Sum of electronic and thermal Energies -788.978966 Eh
Sum of electronic and thermal Enthalpies -788.978021 Eh
Sum of electronic and thermal Free Energies -789.025097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2679 1.8239 -2.3661 3.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3805 -53.2522 -53.9512 3.6111 -0.5227 -3.2605

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