GENERAL INFO

Title: 000015692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -459.018598890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4848 -0.4828 1.6884 3.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2529 -65.5920 -64.8941 -0.8291 2.4761 -4.1808

JOB |

Energies

Energy Value Units
SCF Done: -459.018570152 Eh
Zero-point correction 0.190853 Eh
Thermal correction to Energy 0.202004 Eh
Thermal correction to Enthalpy 0.202948 Eh
Thermal correction to Gibbs Free Energy 0.153090 Eh
Sum of electronic and zero-point Energies -458.827717 Eh
Sum of electronic and thermal Energies -458.816566 Eh
Sum of electronic and thermal Enthalpies -458.815622 Eh
Sum of electronic and thermal Free Energies -458.865480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5409 1.5284 -0.5952 3.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4133 -61.2417 -69.4863 1.8282 -0.1487 0.9262

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