GENERAL INFO

Title: 000130799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -844.442628496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0324 0.4794 0.0001 1.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9333 -106.0087 -135.1846 -1.9218 -0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -844.442630225 Eh
Zero-point correction 0.262154 Eh
Thermal correction to Energy 0.276044 Eh
Thermal correction to Enthalpy 0.276988 Eh
Thermal correction to Gibbs Free Energy 0.222241 Eh
Sum of electronic and zero-point Energies -844.180477 Eh
Sum of electronic and thermal Energies -844.166586 Eh
Sum of electronic and thermal Enthalpies -844.165642 Eh
Sum of electronic and thermal Free Energies -844.220390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0315 -0.4813 0.0001 1.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9420 -106.0185 -135.1846 -1.9262 0.0009 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License