GENERAL INFO

Title: 000009883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8008
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: -787.789069489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1701 0.1605 0.3896 0.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1634 -56.2277 -54.6417 0.3600 0.2696 0.3880

JOB |

Energies

Energy Value Units
SCF Done: -787.789052238 Eh
Zero-point correction 0.034142 Eh
Thermal correction to Energy 0.043195 Eh
Thermal correction to Enthalpy 0.044139 Eh
Thermal correction to Gibbs Free Energy -0.000966 Eh
Sum of electronic and zero-point Energies -787.754910 Eh
Sum of electronic and thermal Energies -787.745857 Eh
Sum of electronic and thermal Enthalpies -787.744913 Eh
Sum of electronic and thermal Free Energies -787.790018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1528 0.0587 0.4238 0.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1651 -56.3395 -54.5376 0.2815 0.2768 -0.0196

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