GENERAL INFO

Title: 000076964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48375
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: -381.741415136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6080 2.1566 -0.0028 3.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7752 -50.9105 -57.7475 0.4670 0.0095 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -381.741415361 Eh
Zero-point correction 0.157134 Eh
Thermal correction to Energy 0.166554 Eh
Thermal correction to Enthalpy 0.167498 Eh
Thermal correction to Gibbs Free Energy 0.122631 Eh
Sum of electronic and zero-point Energies -381.584282 Eh
Sum of electronic and thermal Energies -381.574861 Eh
Sum of electronic and thermal Enthalpies -381.573917 Eh
Sum of electronic and thermal Free Energies -381.618785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5888 -2.1795 -0.0028 3.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9543 -50.8377 -57.7475 0.4172 -0.0099 0.0032

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