GENERAL INFO

Title: 000138941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -497.046901690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6311 0.0000 0.0000 0.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5094 -75.2246 -69.7806 -0.0002 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -497.046901690 Eh
Zero-point correction 0.201793 Eh
Thermal correction to Energy 0.210548 Eh
Thermal correction to Enthalpy 0.211493 Eh
Thermal correction to Gibbs Free Energy 0.168279 Eh
Sum of electronic and zero-point Energies -496.845109 Eh
Sum of electronic and thermal Energies -496.836353 Eh
Sum of electronic and thermal Enthalpies -496.835409 Eh
Sum of electronic and thermal Free Energies -496.878623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6311 0.0000 0.0000 0.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6131 -75.2246 -69.7806 0.0000 -0.0005 0.0001

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