GENERAL INFO

Title: 000010332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7682
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: -381.739764653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7855 1.0343 0.0519 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1302 -43.8778 -60.8020 -0.4735 0.0441 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -381.739757590 Eh
Zero-point correction 0.157040 Eh
Thermal correction to Energy 0.165604 Eh
Thermal correction to Enthalpy 0.166548 Eh
Thermal correction to Gibbs Free Energy 0.124471 Eh
Sum of electronic and zero-point Energies -381.582718 Eh
Sum of electronic and thermal Energies -381.574154 Eh
Sum of electronic and thermal Enthalpies -381.573209 Eh
Sum of electronic and thermal Free Energies -381.615287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7746 1.0638 0.0382 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3165 -43.9401 -60.8006 -0.3852 0.1013 -0.1062

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