GENERAL INFO

Title: 000137896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 F 8
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: -1411.70235964 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
-170.9351 -138.8073 -122.3813 -0.0003 -0.0001 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1411.70235964 Eh
Zero-point correction 0.201910 Eh
Thermal correction to Energy 0.221078 Eh
Thermal correction to Enthalpy 0.222022 Eh
Thermal correction to Gibbs Free Energy 0.155294 Eh
Sum of electronic and zero-point Energies -1411.500449 Eh
Sum of electronic and thermal Energies -1411.481282 Eh
Sum of electronic and thermal Enthalpies -1411.480338 Eh
Sum of electronic and thermal Free Energies -1411.547066 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
-170.9351 -138.8073 -122.3813 -0.0003 0.0000 -0.0071

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