GENERAL INFO

Title: 000012695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -787.817501743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.4203 0.0059 0.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7204 -57.7845 -53.5547 0.0001 -0.0006 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -787.817501746 Eh
Zero-point correction 0.033778 Eh
Thermal correction to Energy 0.041475 Eh
Thermal correction to Enthalpy 0.042419 Eh
Thermal correction to Gibbs Free Energy 0.000971 Eh
Sum of electronic and zero-point Energies -787.783724 Eh
Sum of electronic and thermal Energies -787.776027 Eh
Sum of electronic and thermal Enthalpies -787.775082 Eh
Sum of electronic and thermal Free Energies -787.816530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4203 0.0059 0.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7204 -57.8135 -53.5547 0.0001 -0.0006 -0.0025

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