GENERAL INFO

Title: 000276207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2
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: -572.003446957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1237 1.8925 -0.0986 2.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8660 -65.1850 -86.2239 3.9211 -0.4106 -1.0523

JOB |

Energies

Energy Value Units
SCF Done: -572.003452375 Eh
Zero-point correction 0.189722 Eh
Thermal correction to Energy 0.200213 Eh
Thermal correction to Enthalpy 0.201157 Eh
Thermal correction to Gibbs Free Energy 0.154093 Eh
Sum of electronic and zero-point Energies -571.813730 Eh
Sum of electronic and thermal Energies -571.803240 Eh
Sum of electronic and thermal Enthalpies -571.802295 Eh
Sum of electronic and thermal Free Energies -571.849360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1415 1.8844 -0.0031 2.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7416 -65.4243 -86.2805 -3.9987 -0.0046 -0.0069

Report data Creative Commons License
This HTML file Creative Commons License