GENERAL INFO

Title: 000068315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43591
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: -420.966268830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5518 -0.8984 -0.8300 2.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2172 -56.9785 -59.0453 -1.4067 -1.9101 -1.2104

JOB |

Energies

Energy Value Units
SCF Done: -420.966265231 Eh
Zero-point correction 0.187186 Eh
Thermal correction to Energy 0.197651 Eh
Thermal correction to Enthalpy 0.198595 Eh
Thermal correction to Gibbs Free Energy 0.150272 Eh
Sum of electronic and zero-point Energies -420.779079 Eh
Sum of electronic and thermal Energies -420.768614 Eh
Sum of electronic and thermal Enthalpies -420.767670 Eh
Sum of electronic and thermal Free Energies -420.815993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5180 0.5438 1.1710 2.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4721 -56.4136 -59.5988 0.4141 2.1673 -0.0486

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