GENERAL INFO

Title: 000248848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150275
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: -1953.90906097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5107 2.3581 1.5247 3.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6315 -166.7919 -182.9458 -9.7784 8.2076 9.8960

JOB |

Energies

Energy Value Units
SCF Done: -1953.90894965 Eh
Zero-point correction 0.381091 Eh
Thermal correction to Energy 0.406935 Eh
Thermal correction to Enthalpy 0.407879 Eh
Thermal correction to Gibbs Free Energy 0.318003 Eh
Sum of electronic and zero-point Energies -1953.527858 Eh
Sum of electronic and thermal Energies -1953.502015 Eh
Sum of electronic and thermal Enthalpies -1953.501071 Eh
Sum of electronic and thermal Free Energies -1953.590947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1776 1.4300 -1.4291 3.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8114 -157.5120 -183.1675 7.8756 14.1619 -2.6230

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