GENERAL INFO

Title: 000140541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -462.502725919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2124 0.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3659 -61.3489 -72.1996 0.0016 0.0001 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -462.502725919 Eh
Zero-point correction 0.174506 Eh
Thermal correction to Energy 0.183719 Eh
Thermal correction to Enthalpy 0.184663 Eh
Thermal correction to Gibbs Free Energy 0.140727 Eh
Sum of electronic and zero-point Energies -462.328220 Eh
Sum of electronic and thermal Energies -462.319007 Eh
Sum of electronic and thermal Enthalpies -462.318063 Eh
Sum of electronic and thermal Free Energies -462.361999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2124 0.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3659 -61.3489 -72.1988 -0.0007 0.0001 0.0007

Report data Creative Commons License
This HTML file Creative Commons License