GENERAL INFO

Title: 000092093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -807.522595135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4022 -0.9315 0.0792 3.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2966 -110.2857 -124.3454 -4.1733 -0.1859 -4.8943

JOB |

Energies

Energy Value Units
SCF Done: -807.522614493 Eh
Zero-point correction 0.359079 Eh
Thermal correction to Energy 0.376849 Eh
Thermal correction to Enthalpy 0.377793 Eh
Thermal correction to Gibbs Free Energy 0.312557 Eh
Sum of electronic and zero-point Energies -807.163536 Eh
Sum of electronic and thermal Energies -807.145765 Eh
Sum of electronic and thermal Enthalpies -807.144821 Eh
Sum of electronic and thermal Free Energies -807.210057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3915 -0.9717 -0.0490 3.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4643 -110.0854 -124.5703 4.1832 -0.2030 4.5751

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