GENERAL INFO

Title: 000254602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24Cl2N2O2
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: -1955.05430758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.5023 0.0010 0.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1807 -158.5273 -167.8501 0.0112 23.7137 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1955.05430195 Eh
Zero-point correction 0.404989 Eh
Thermal correction to Energy 0.429605 Eh
Thermal correction to Enthalpy 0.430549 Eh
Thermal correction to Gibbs Free Energy 0.348765 Eh
Sum of electronic and zero-point Energies -1954.649312 Eh
Sum of electronic and thermal Energies -1954.624697 Eh
Sum of electronic and thermal Enthalpies -1954.623753 Eh
Sum of electronic and thermal Free Energies -1954.705537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.5027 0.0010 0.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4418 -158.5293 -164.5899 0.0069 -21.3597 0.0011

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