GENERAL INFO

Title: 000041459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -800.290336920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7705 1.3240 1.6863 7.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7258 -96.2049 -125.8898 1.2976 4.5951 -3.4198

JOB |

Energies

Energy Value Units
SCF Done: -800.290268198 Eh
Zero-point correction 0.220434 Eh
Thermal correction to Energy 0.235975 Eh
Thermal correction to Enthalpy 0.236919 Eh
Thermal correction to Gibbs Free Energy 0.177010 Eh
Sum of electronic and zero-point Energies -800.069834 Eh
Sum of electronic and thermal Energies -800.054294 Eh
Sum of electronic and thermal Enthalpies -800.053349 Eh
Sum of electronic and thermal Free Energies -800.113258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4436 2.4452 -1.7133 7.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0855 -105.7117 -125.0255 13.9766 -7.7431 -3.0717

Report data Creative Commons License
This HTML file Creative Commons License