GENERAL INFO

Title: 000180787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 F 4 O 2
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: -1008.33711772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5231 -93.5282 -99.8046 0.0000 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1008.33711771 Eh
Zero-point correction 0.130162 Eh
Thermal correction to Energy 0.144042 Eh
Thermal correction to Enthalpy 0.144986 Eh
Thermal correction to Gibbs Free Energy 0.089085 Eh
Sum of electronic and zero-point Energies -1008.206955 Eh
Sum of electronic and thermal Energies -1008.193076 Eh
Sum of electronic and thermal Enthalpies -1008.192132 Eh
Sum of electronic and thermal Free Energies -1008.248032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5231 -93.5282 -99.8046 0.0000 0.0000 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License