GENERAL INFO

Title: 000023111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12
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: -616.098623057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6829 0.0000 0.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3151 -79.6320 -98.9294 -0.0001 -0.0686 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -616.098622713 Eh
Zero-point correction 0.226658 Eh
Thermal correction to Energy 0.237437 Eh
Thermal correction to Enthalpy 0.238381 Eh
Thermal correction to Gibbs Free Energy 0.190590 Eh
Sum of electronic and zero-point Energies -615.871965 Eh
Sum of electronic and thermal Energies -615.861186 Eh
Sum of electronic and thermal Enthalpies -615.860241 Eh
Sum of electronic and thermal Free Energies -615.908033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6829 0.0000 0.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3150 -79.6978 -98.9295 0.0000 0.0397 0.0000

Report data Creative Commons License
This HTML file Creative Commons License