GENERAL INFO

Title: 000117355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89589
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: -575.584615243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3725 0.3695 -0.4640 2.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2577 -75.3111 -88.5397 1.6304 3.3854 0.9573

JOB |

Energies

Energy Value Units
SCF Done: -575.584625665 Eh
Zero-point correction 0.258799 Eh
Thermal correction to Energy 0.270224 Eh
Thermal correction to Enthalpy 0.271168 Eh
Thermal correction to Gibbs Free Energy 0.221203 Eh
Sum of electronic and zero-point Energies -575.325827 Eh
Sum of electronic and thermal Energies -575.314401 Eh
Sum of electronic and thermal Enthalpies -575.313457 Eh
Sum of electronic and thermal Free Energies -575.363423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3635 0.3930 -0.4895 2.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8429 -75.3328 -88.5653 1.8582 3.2923 0.5368

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