GENERAL INFO

Title: 000027460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -420.978788727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3093 -0.7810 0.1780 0.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1834 -64.6502 -61.0783 5.5224 -1.4893 -0.3127

JOB |

Energies

Energy Value Units
SCF Done: -420.978774207 Eh
Zero-point correction 0.184235 Eh
Thermal correction to Energy 0.194951 Eh
Thermal correction to Enthalpy 0.195896 Eh
Thermal correction to Gibbs Free Energy 0.147612 Eh
Sum of electronic and zero-point Energies -420.794540 Eh
Sum of electronic and thermal Energies -420.783823 Eh
Sum of electronic and thermal Enthalpies -420.782879 Eh
Sum of electronic and thermal Free Energies -420.831162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2919 0.8050 0.0621 0.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4282 -64.2457 -61.2477 5.9536 0.6309 0.8012

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