GENERAL INFO

Title: 000134901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70258
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: -807.485515128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4181 -0.3738 -0.0128 0.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1584 -115.6771 -112.3156 -0.4767 0.3705 -6.1680

JOB |

Energies

Energy Value Units
SCF Done: -807.485448744 Eh
Zero-point correction 0.358067 Eh
Thermal correction to Energy 0.375822 Eh
Thermal correction to Enthalpy 0.376767 Eh
Thermal correction to Gibbs Free Energy 0.311886 Eh
Sum of electronic and zero-point Energies -807.127382 Eh
Sum of electronic and thermal Energies -807.109626 Eh
Sum of electronic and thermal Enthalpies -807.108682 Eh
Sum of electronic and thermal Free Energies -807.173563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4808 0.2903 -0.0147 0.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1892 -113.0825 -113.9637 -1.2936 -5.8360 2.1906

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