GENERAL INFO

Title: 000257425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2
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: -458.963328588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0659 -1.1126 -0.0560 1.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0718 -64.4626 -62.9583 -0.2397 2.5832 -2.9482

JOB |

Energies

Energy Value Units
SCF Done: -458.963344593 Eh
Zero-point correction 0.191507 Eh
Thermal correction to Energy 0.201741 Eh
Thermal correction to Enthalpy 0.202685 Eh
Thermal correction to Gibbs Free Energy 0.155161 Eh
Sum of electronic and zero-point Energies -458.771838 Eh
Sum of electronic and thermal Energies -458.761603 Eh
Sum of electronic and thermal Enthalpies -458.760659 Eh
Sum of electronic and thermal Free Energies -458.808183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1087 -1.0141 0.3445 1.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8718 -62.8185 -64.6751 0.6428 2.3993 3.0024

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