GENERAL INFO

Title: 000076372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -418.557424070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9878 0.7282 0.0374 2.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2413 -50.4283 -62.8005 3.7848 0.1164 -0.0326

JOB |

Energies

Energy Value Units
SCF Done: -418.557423060 Eh
Zero-point correction 0.140839 Eh
Thermal correction to Energy 0.150038 Eh
Thermal correction to Enthalpy 0.150982 Eh
Thermal correction to Gibbs Free Energy 0.105709 Eh
Sum of electronic and zero-point Energies -418.416584 Eh
Sum of electronic and thermal Energies -418.407385 Eh
Sum of electronic and thermal Enthalpies -418.406441 Eh
Sum of electronic and thermal Free Energies -418.451714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9857 0.7336 0.0408 2.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2694 -50.4642 -62.8012 3.8822 0.1429 -0.0422

Report data Creative Commons License
This HTML file Creative Commons License