GENERAL INFO

Title: 000100972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -905.572434528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1459 -0.4520 -1.1844 4.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3646 -78.3071 -72.3555 -0.3006 2.0677 -2.2947

JOB |

Energies

Energy Value Units
SCF Done: -905.572416713 Eh
Zero-point correction 0.117317 Eh
Thermal correction to Energy 0.131111 Eh
Thermal correction to Enthalpy 0.132055 Eh
Thermal correction to Gibbs Free Energy 0.073936 Eh
Sum of electronic and zero-point Energies -905.455100 Eh
Sum of electronic and thermal Energies -905.441306 Eh
Sum of electronic and thermal Enthalpies -905.440362 Eh
Sum of electronic and thermal Free Energies -905.498480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1163 -0.6390 -1.2010 4.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9418 -78.6841 -72.0308 -0.3837 1.9081 -1.7074

Report data Creative Commons License
This HTML file Creative Commons License