GENERAL INFO

Title: 000207752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -574.404842955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2647 0.3488 0.5358 2.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7799 -77.6178 -84.9290 -3.4156 -2.4547 -1.2828

JOB |

Energies

Energy Value Units
SCF Done: -574.404845394 Eh
Zero-point correction 0.234909 Eh
Thermal correction to Energy 0.246724 Eh
Thermal correction to Enthalpy 0.247668 Eh
Thermal correction to Gibbs Free Energy 0.197356 Eh
Sum of electronic and zero-point Energies -574.169936 Eh
Sum of electronic and thermal Energies -574.158122 Eh
Sum of electronic and thermal Enthalpies -574.157177 Eh
Sum of electronic and thermal Free Energies -574.207490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2760 0.3593 -0.4779 2.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2774 -77.4599 -85.2016 3.2832 -2.1864 1.1482

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