GENERAL INFO

Title: 000282409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2
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: -763.464824037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5577 4.7840 -3.9059 7.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6160 -109.9836 -107.9808 9.2805 -7.1220 -2.5175

JOB |

Energies

Energy Value Units
SCF Done: -763.464826183 Eh
Zero-point correction 0.238901 Eh
Thermal correction to Energy 0.253898 Eh
Thermal correction to Enthalpy 0.254842 Eh
Thermal correction to Gibbs Free Energy 0.195855 Eh
Sum of electronic and zero-point Energies -763.225925 Eh
Sum of electronic and thermal Energies -763.210929 Eh
Sum of electronic and thermal Enthalpies -763.209984 Eh
Sum of electronic and thermal Free Energies -763.268971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5267 -6.7314 -1.0822 7.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3226 -111.1319 -110.6619 10.7650 1.0825 1.8812

Report data Creative Commons License
This HTML file Creative Commons License