GENERAL INFO

Title: 000138317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -768.273587945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.7405 -0.0003 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7792 -92.9015 -124.3071 -0.0002 0.0003 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -768.273587945 Eh
Zero-point correction 0.248531 Eh
Thermal correction to Energy 0.262013 Eh
Thermal correction to Enthalpy 0.262957 Eh
Thermal correction to Gibbs Free Energy 0.208792 Eh
Sum of electronic and zero-point Energies -768.025057 Eh
Sum of electronic and thermal Energies -768.011575 Eh
Sum of electronic and thermal Enthalpies -768.010631 Eh
Sum of electronic and thermal Free Energies -768.064796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7405 0.0003 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7792 -92.8815 -124.3071 0.0000 0.0003 0.0010

Report data Creative Commons License
This HTML file Creative Commons License