GENERAL INFO

Title: 000008669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 1
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: -1288.87554345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5800 -0.8063 0.5222 2.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7112 -127.4882 -134.2045 -6.0551 7.6383 -3.9035

JOB |

Energies

Energy Value Units
SCF Done: -1288.87549794 Eh
Zero-point correction 0.363929 Eh
Thermal correction to Energy 0.384661 Eh
Thermal correction to Enthalpy 0.385605 Eh
Thermal correction to Gibbs Free Energy 0.308334 Eh
Sum of electronic and zero-point Energies -1288.511569 Eh
Sum of electronic and thermal Energies -1288.490837 Eh
Sum of electronic and thermal Enthalpies -1288.489893 Eh
Sum of electronic and thermal Free Energies -1288.567164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3069 1.4673 -0.3174 2.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9825 -131.5584 -133.3317 10.3993 -6.8705 -2.5778

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