GENERAL INFO

Title: 000277730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2
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: -646.920976732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8382 -2.0696 0.0002 7.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1395 -77.8053 -96.1081 6.2473 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -646.920977020 Eh
Zero-point correction 0.177426 Eh
Thermal correction to Energy 0.188795 Eh
Thermal correction to Enthalpy 0.189739 Eh
Thermal correction to Gibbs Free Energy 0.139795 Eh
Sum of electronic and zero-point Energies -646.743551 Eh
Sum of electronic and thermal Energies -646.732182 Eh
Sum of electronic and thermal Enthalpies -646.731238 Eh
Sum of electronic and thermal Free Energies -646.781182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8240 -2.1160 0.0002 7.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7557 -77.9526 -96.1081 6.6800 -0.0008 0.0002

Report data Creative Commons License
This HTML file Creative Commons License