GENERAL INFO

Title: 000058943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -575.591923473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6817 -0.5566 0.0316 0.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7555 -71.5418 -90.8237 7.1145 0.6710 -1.3768

JOB |

Energies

Energy Value Units
SCF Done: -575.591942812 Eh
Zero-point correction 0.254055 Eh
Thermal correction to Energy 0.268146 Eh
Thermal correction to Enthalpy 0.269091 Eh
Thermal correction to Gibbs Free Energy 0.213096 Eh
Sum of electronic and zero-point Energies -575.337888 Eh
Sum of electronic and thermal Energies -575.323796 Eh
Sum of electronic and thermal Enthalpies -575.322852 Eh
Sum of electronic and thermal Free Energies -575.378846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6747 -0.5637 0.0504 0.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6245 -71.7674 -90.6852 7.0354 0.2493 -2.1961

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