GENERAL INFO

Title: 000139393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71403
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: -615.984031103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 -0.1030 0.0069 0.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1076 -79.7317 -102.1483 0.6190 0.0497 -0.8469

JOB |

Energies

Energy Value Units
SCF Done: -615.984031450 Eh
Zero-point correction 0.220803 Eh
Thermal correction to Energy 0.234379 Eh
Thermal correction to Enthalpy 0.235324 Eh
Thermal correction to Gibbs Free Energy 0.177830 Eh
Sum of electronic and zero-point Energies -615.763229 Eh
Sum of electronic and thermal Energies -615.749652 Eh
Sum of electronic and thermal Enthalpies -615.748708 Eh
Sum of electronic and thermal Free Energies -615.806202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2192 0.1032 0.0025 0.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1163 -79.7016 -102.1804 0.6221 0.0074 -0.0020

Report data Creative Commons License
This HTML file Creative Commons License