GENERAL INFO

Title: 000187916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10
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: -576.753892953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1500 -0.5149 0.0000 1.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7747 -74.6311 -92.7679 -0.0710 -0.0002 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -576.753892600 Eh
Zero-point correction 0.193529 Eh
Thermal correction to Energy 0.204838 Eh
Thermal correction to Enthalpy 0.205783 Eh
Thermal correction to Gibbs Free Energy 0.156443 Eh
Sum of electronic and zero-point Energies -576.560364 Eh
Sum of electronic and thermal Energies -576.549054 Eh
Sum of electronic and thermal Enthalpies -576.548110 Eh
Sum of electronic and thermal Free Energies -576.597450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1504 -0.5140 0.0000 1.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8796 -74.6394 -92.7679 0.1021 -0.0002 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License