GENERAL INFO

Title: 000074078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 4 N 1 O 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: -2820.94497137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0874 -0.0137 0.0025 1.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3494 -202.7474 -188.3081 -0.1253 2.6242 0.6870

JOB |

Energies

Energy Value Units
SCF Done: -2820.94502344 Eh
Zero-point correction 0.409093 Eh
Thermal correction to Energy 0.439272 Eh
Thermal correction to Enthalpy 0.440216 Eh
Thermal correction to Gibbs Free Energy 0.341996 Eh
Sum of electronic and zero-point Energies -2820.535930 Eh
Sum of electronic and thermal Energies -2820.505751 Eh
Sum of electronic and thermal Enthalpies -2820.504807 Eh
Sum of electronic and thermal Free Energies -2820.603027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0871 -0.0103 -0.0232 1.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7817 -202.7769 -188.3845 0.2500 2.7183 -0.1138

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