GENERAL INFO

Title: 000120957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 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: -1381.04696295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0062 0.3678 -1.4901 4.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9861 -141.9713 -139.6870 -2.8328 -13.4135 2.5763

JOB |

Energies

Energy Value Units
SCF Done: -1381.04691981 Eh
Zero-point correction 0.366921 Eh
Thermal correction to Energy 0.387224 Eh
Thermal correction to Enthalpy 0.388168 Eh
Thermal correction to Gibbs Free Energy 0.315383 Eh
Sum of electronic and zero-point Energies -1380.679999 Eh
Sum of electronic and thermal Energies -1380.659696 Eh
Sum of electronic and thermal Enthalpies -1380.658751 Eh
Sum of electronic and thermal Free Energies -1380.731537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0866 -1.1077 0.6908 4.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7766 -141.6973 -139.2315 -5.4720 10.8209 -2.5016

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