GENERAL INFO

Title: 000074270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42336
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: -420.968770949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0609 -1.3755 0.9486 3.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0801 -55.8427 -64.5083 -3.6128 3.3218 0.8239

JOB |

Energies

Energy Value Units
SCF Done: -420.968776566 Eh
Zero-point correction 0.187079 Eh
Thermal correction to Energy 0.197434 Eh
Thermal correction to Enthalpy 0.198378 Eh
Thermal correction to Gibbs Free Energy 0.150753 Eh
Sum of electronic and zero-point Energies -420.781698 Eh
Sum of electronic and thermal Energies -420.771343 Eh
Sum of electronic and thermal Enthalpies -420.770399 Eh
Sum of electronic and thermal Free Energies -420.818023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0798 -1.3833 0.8730 3.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2050 -55.8955 -64.6131 -3.3467 2.7481 1.0652

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