GENERAL INFO

Title: 000136018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -614.853145222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2725 -0.0001 -0.0001 1.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4479 -77.0685 -99.9695 -0.0001 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -614.853145222 Eh
Zero-point correction 0.203233 Eh
Thermal correction to Energy 0.213661 Eh
Thermal correction to Enthalpy 0.214606 Eh
Thermal correction to Gibbs Free Energy 0.167456 Eh
Sum of electronic and zero-point Energies -614.649912 Eh
Sum of electronic and thermal Energies -614.639484 Eh
Sum of electronic and thermal Enthalpies -614.638540 Eh
Sum of electronic and thermal Free Energies -614.685689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2725 0.0000 0.0001 1.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5096 -77.0685 -99.9695 0.0000 0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License