GENERAL INFO

Title: 000059020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37993
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: -806.300278882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6315 -0.4855 0.8879 1.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4542 -116.8546 -116.1773 -5.7421 0.0810 1.9728

JOB |

Energies

Energy Value Units
SCF Done: -806.300260861 Eh
Zero-point correction 0.333574 Eh
Thermal correction to Energy 0.350790 Eh
Thermal correction to Enthalpy 0.351735 Eh
Thermal correction to Gibbs Free Energy 0.286445 Eh
Sum of electronic and zero-point Energies -805.966686 Eh
Sum of electronic and thermal Energies -805.949470 Eh
Sum of electronic and thermal Enthalpies -805.948526 Eh
Sum of electronic and thermal Free Energies -806.013816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6096 0.3631 -0.9810 1.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6957 -116.5241 -116.8943 5.1479 -0.7654 2.1232

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