GENERAL INFO

Title: 000093047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -459.015156835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8294 0.8995 -0.7404 3.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5613 -64.4126 -65.7576 8.6454 -2.2814 0.4454

JOB |

Energies

Energy Value Units
SCF Done: -459.015205374 Eh
Zero-point correction 0.194610 Eh
Thermal correction to Energy 0.204145 Eh
Thermal correction to Enthalpy 0.205089 Eh
Thermal correction to Gibbs Free Energy 0.158492 Eh
Sum of electronic and zero-point Energies -458.820596 Eh
Sum of electronic and thermal Energies -458.811060 Eh
Sum of electronic and thermal Enthalpies -458.810116 Eh
Sum of electronic and thermal Free Energies -458.856713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8228 1.1797 -0.0601 3.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1815 -65.3624 -64.9710 8.5627 3.1566 0.6341

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