GENERAL INFO

Title: 000014474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9299
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: -787.781156013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4627 0.0354 0.0002 0.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8291 -56.6344 -52.2230 0.2146 -0.0012 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -787.781155896 Eh
Zero-point correction 0.034047 Eh
Thermal correction to Energy 0.042772 Eh
Thermal correction to Enthalpy 0.043716 Eh
Thermal correction to Gibbs Free Energy -0.000566 Eh
Sum of electronic and zero-point Energies -787.747109 Eh
Sum of electronic and thermal Energies -787.738384 Eh
Sum of electronic and thermal Enthalpies -787.737440 Eh
Sum of electronic and thermal Free Energies -787.781721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 0.0299 -0.0002 0.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8030 -56.6287 -52.2230 -0.2063 -0.0012 0.0009

Report data Creative Commons License
This HTML file Creative Commons License