GENERAL INFO

Title: 000156182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94638
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: -459.034544612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4505 1.5932 0.2415 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9784 -67.5920 -65.5083 -2.4041 0.6235 1.4514

JOB |

Energies

Energy Value Units
SCF Done: -459.034541266 Eh
Zero-point correction 0.194810 Eh
Thermal correction to Energy 0.204170 Eh
Thermal correction to Enthalpy 0.205114 Eh
Thermal correction to Gibbs Free Energy 0.160541 Eh
Sum of electronic and zero-point Energies -458.839731 Eh
Sum of electronic and thermal Energies -458.830371 Eh
Sum of electronic and thermal Enthalpies -458.829427 Eh
Sum of electronic and thermal Free Energies -458.874000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4375 1.6143 0.2328 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5769 -67.6092 -65.5505 -2.5655 0.6527 1.4553

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