GENERAL INFO

Title: 000140100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1
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: -516.663715029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5084 1.1505 -0.3467 5.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3906 -66.4053 -75.1972 -4.9197 0.9900 0.9229

JOB |

Energies

Energy Value Units
SCF Done: -516.663709088 Eh
Zero-point correction 0.171726 Eh
Thermal correction to Energy 0.181045 Eh
Thermal correction to Enthalpy 0.181989 Eh
Thermal correction to Gibbs Free Energy 0.137016 Eh
Sum of electronic and zero-point Energies -516.491983 Eh
Sum of electronic and thermal Energies -516.482664 Eh
Sum of electronic and thermal Enthalpies -516.481720 Eh
Sum of electronic and thermal Free Energies -516.526693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5021 1.1926 -0.2976 5.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2828 -66.4625 -75.2151 -5.2862 0.8993 0.6849

Report data Creative Commons License
This HTML file Creative Commons License