GENERAL INFO

Title: 000087466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -381.710189783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9246 0.2541 0.0566 0.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3458 -56.8548 -54.5852 7.0460 2.0714 1.3274

JOB |

Energies

Energy Value Units
SCF Done: -381.710223374 Eh
Zero-point correction 0.157935 Eh
Thermal correction to Energy 0.166665 Eh
Thermal correction to Enthalpy 0.167609 Eh
Thermal correction to Gibbs Free Energy 0.123127 Eh
Sum of electronic and zero-point Energies -381.552289 Eh
Sum of electronic and thermal Energies -381.543558 Eh
Sum of electronic and thermal Enthalpies -381.542614 Eh
Sum of electronic and thermal Free Energies -381.587096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9280 -0.2477 0.0109 0.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8509 -55.8590 -55.3725 -7.4241 -0.2277 1.7267

Report data Creative Commons License
This HTML file Creative Commons License