GENERAL INFO

Title: 000148458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 4 N 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: -969.875115808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9352 -107.7841 -105.8664 0.0000 -0.0064 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -969.875115808 Eh
Zero-point correction 0.178150 Eh
Thermal correction to Energy 0.194069 Eh
Thermal correction to Enthalpy 0.195013 Eh
Thermal correction to Gibbs Free Energy 0.135119 Eh
Sum of electronic and zero-point Energies -969.696966 Eh
Sum of electronic and thermal Energies -969.681047 Eh
Sum of electronic and thermal Enthalpies -969.680103 Eh
Sum of electronic and thermal Free Energies -969.739997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9352 -107.7841 -105.8664 0.0001 0.0064 0.0000

Report data Creative Commons License
This HTML file Creative Commons License