GENERAL INFO

Title: 000241702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22Cl2N2O2
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: -1953.87678687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7657 0.6777 0.3844 3.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3773 -165.0467 -165.8066 16.5071 -4.9325 -14.2892

JOB |

Energies

Energy Value Units
SCF Done: -1953.87677298 Eh
Zero-point correction 0.378842 Eh
Thermal correction to Energy 0.404849 Eh
Thermal correction to Enthalpy 0.405793 Eh
Thermal correction to Gibbs Free Energy 0.317384 Eh
Sum of electronic and zero-point Energies -1953.497931 Eh
Sum of electronic and thermal Energies -1953.471924 Eh
Sum of electronic and thermal Enthalpies -1953.470980 Eh
Sum of electronic and thermal Free Energies -1953.559389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7362 0.7843 -0.4593 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2173 -166.9021 -164.8105 -16.9917 -5.1922 14.6858

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