GENERAL INFO

Title: 000075919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47688
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: -381.715532956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9824 1.9544 0.9332 2.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4388 -50.9406 -57.6858 0.5226 8.7171 0.8665

JOB |

Energies

Energy Value Units
SCF Done: -381.715555893 Eh
Zero-point correction 0.159054 Eh
Thermal correction to Energy 0.167801 Eh
Thermal correction to Enthalpy 0.168745 Eh
Thermal correction to Gibbs Free Energy 0.124300 Eh
Sum of electronic and zero-point Energies -381.556502 Eh
Sum of electronic and thermal Energies -381.547755 Eh
Sum of electronic and thermal Enthalpies -381.546811 Eh
Sum of electronic and thermal Free Energies -381.591256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9967 2.0134 0.7796 2.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7986 -50.8903 -58.1903 1.0710 8.3016 0.3329

Report data Creative Commons License
This HTML file Creative Commons License