GENERAL INFO

Title: 000121616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1057.85677600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7819 -1.8776 -0.0017 3.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0629 -102.3099 -97.2381 11.5654 -0.0168 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1057.85676418 Eh
Zero-point correction 0.141063 Eh
Thermal correction to Energy 0.156072 Eh
Thermal correction to Enthalpy 0.157016 Eh
Thermal correction to Gibbs Free Energy 0.096322 Eh
Sum of electronic and zero-point Energies -1057.715701 Eh
Sum of electronic and thermal Energies -1057.700692 Eh
Sum of electronic and thermal Enthalpies -1057.699748 Eh
Sum of electronic and thermal Free Energies -1057.760443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8457 1.7793 -0.0006 3.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2831 -102.8466 -97.2381 -11.8788 0.0057 -0.0021

Report data Creative Commons License
This HTML file Creative Commons License