GENERAL INFO

Title: 000069517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41638
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: -420.942215722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8732 -0.5636 -0.2226 1.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8084 -52.3589 -63.5417 1.2046 0.9701 2.0166

JOB |

Energies

Energy Value Units
SCF Done: -420.942228899 Eh
Zero-point correction 0.186724 Eh
Thermal correction to Energy 0.196711 Eh
Thermal correction to Enthalpy 0.197655 Eh
Thermal correction to Gibbs Free Energy 0.151324 Eh
Sum of electronic and zero-point Energies -420.755505 Eh
Sum of electronic and thermal Energies -420.745518 Eh
Sum of electronic and thermal Enthalpies -420.744574 Eh
Sum of electronic and thermal Free Energies -420.790905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8668 0.5805 0.2027 1.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0079 -52.3308 -63.5823 -1.3820 -1.0515 1.8310

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