GENERAL INFO

Title: 000070028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2
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: -608.838817097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.1845 0.0000 1.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7760 -82.7727 -92.1491 0.0039 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -608.838817097 Eh
Zero-point correction 0.171295 Eh
Thermal correction to Energy 0.182065 Eh
Thermal correction to Enthalpy 0.183009 Eh
Thermal correction to Gibbs Free Energy 0.134607 Eh
Sum of electronic and zero-point Energies -608.667522 Eh
Sum of electronic and thermal Energies -608.656753 Eh
Sum of electronic and thermal Enthalpies -608.655808 Eh
Sum of electronic and thermal Free Energies -608.704210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.1845 0.0000 1.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7759 -82.7897 -92.1491 -0.0060 0.0000 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License