GENERAL INFO

Title: 000141876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73025
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: -497.099192378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2099 3.8454 -0.0003 4.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1977 -68.2482 -74.7987 4.1244 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -497.099179614 Eh
Zero-point correction 0.197142 Eh
Thermal correction to Energy 0.208437 Eh
Thermal correction to Enthalpy 0.209381 Eh
Thermal correction to Gibbs Free Energy 0.160138 Eh
Sum of electronic and zero-point Energies -496.902038 Eh
Sum of electronic and thermal Energies -496.890743 Eh
Sum of electronic and thermal Enthalpies -496.889798 Eh
Sum of electronic and thermal Free Energies -496.939042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1500 3.8638 0.0003 4.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9640 -69.1946 -74.7987 -3.9864 0.0000 0.0003

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