GENERAL INFO

Title: 000123471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91318
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: -420.972353506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5626 0.6789 -0.5086 1.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5327 -57.2841 -63.0492 -2.0686 -1.5812 1.9068

JOB |

Energies

Energy Value Units
SCF Done: -420.972328415 Eh
Zero-point correction 0.186549 Eh
Thermal correction to Energy 0.196923 Eh
Thermal correction to Enthalpy 0.197867 Eh
Thermal correction to Gibbs Free Energy 0.150688 Eh
Sum of electronic and zero-point Energies -420.785779 Eh
Sum of electronic and thermal Energies -420.775406 Eh
Sum of electronic and thermal Enthalpies -420.774461 Eh
Sum of electronic and thermal Free Energies -420.821640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5869 0.4088 -0.6904 1.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3560 -56.6123 -63.6259 -2.8882 -0.4564 -0.4936

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