GENERAL INFO

Title: 000230282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2
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: -455.446054333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3725 4.5198 0.0005 6.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9072 -48.7028 -67.6593 7.9283 0.0000 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -455.446059726 Eh
Zero-point correction 0.126613 Eh
Thermal correction to Energy 0.134684 Eh
Thermal correction to Enthalpy 0.135628 Eh
Thermal correction to Gibbs Free Energy 0.093534 Eh
Sum of electronic and zero-point Energies -455.319447 Eh
Sum of electronic and thermal Energies -455.311376 Eh
Sum of electronic and thermal Enthalpies -455.310432 Eh
Sum of electronic and thermal Free Energies -455.352526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3192 4.5708 0.0005 6.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1844 -49.1586 -67.6593 8.5825 0.0000 0.0010

Report data Creative Commons License
This HTML file Creative Commons License