GENERAL INFO

Title: 000015846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -494.642975080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2075 2.1844 -0.0206 4.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3757 -74.2912 -69.0203 0.8273 1.0468 -6.1526

JOB |

Energies

Energy Value Units
SCF Done: -494.642986732 Eh
Zero-point correction 0.151102 Eh
Thermal correction to Energy 0.161862 Eh
Thermal correction to Enthalpy 0.162806 Eh
Thermal correction to Gibbs Free Energy 0.113066 Eh
Sum of electronic and zero-point Energies -494.491885 Eh
Sum of electronic and thermal Energies -494.481124 Eh
Sum of electronic and thermal Enthalpies -494.480180 Eh
Sum of electronic and thermal Free Energies -494.529921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1555 -2.2820 -0.0131 4.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8539 -74.7533 -68.6462 1.0835 -1.1638 6.0105

Report data Creative Commons License
This HTML file Creative Commons License