GENERAL INFO

Title: 000052344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33980
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: -497.066655920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7430 0.9422 0.0562 1.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7565 -63.7297 -75.2972 7.9137 0.0033 -0.0806

JOB |

Energies

Energy Value Units
SCF Done: -497.066661903 Eh
Zero-point correction 0.196900 Eh
Thermal correction to Energy 0.208972 Eh
Thermal correction to Enthalpy 0.209916 Eh
Thermal correction to Gibbs Free Energy 0.156691 Eh
Sum of electronic and zero-point Energies -496.869762 Eh
Sum of electronic and thermal Energies -496.857690 Eh
Sum of electronic and thermal Enthalpies -496.856745 Eh
Sum of electronic and thermal Free Energies -496.909971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7385 0.9495 0.0715 1.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5864 -63.8272 -75.3016 8.0900 0.2541 -0.1046

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