GENERAL INFO

Title: 000108884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -806.298959454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5542 1.8170 -1.9641 3.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4831 -118.0504 -110.2168 4.1095 -2.1374 -5.3359

JOB |

Energies

Energy Value Units
SCF Done: -806.298879479 Eh
Zero-point correction 0.331523 Eh
Thermal correction to Energy 0.349706 Eh
Thermal correction to Enthalpy 0.350650 Eh
Thermal correction to Gibbs Free Energy 0.284168 Eh
Sum of electronic and zero-point Energies -805.967357 Eh
Sum of electronic and thermal Energies -805.949173 Eh
Sum of electronic and thermal Enthalpies -805.948229 Eh
Sum of electronic and thermal Free Energies -806.014712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5659 2.3459 1.2722 3.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5371 -107.7574 -120.7879 3.3728 2.8609 2.1369

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