GENERAL INFO

Title: 000256397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19Cl2NO
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: -1822.25250524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5650 0.7822 -3.6308 4.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8614 -161.7083 -165.0104 -3.2560 16.8812 6.2101

JOB |

Energies

Energy Value Units
SCF Done: -1822.25248028 Eh
Zero-point correction 0.338720 Eh
Thermal correction to Energy 0.360843 Eh
Thermal correction to Enthalpy 0.361788 Eh
Thermal correction to Gibbs Free Energy 0.283369 Eh
Sum of electronic and zero-point Energies -1821.913760 Eh
Sum of electronic and thermal Energies -1821.891637 Eh
Sum of electronic and thermal Enthalpies -1821.890693 Eh
Sum of electronic and thermal Free Energies -1821.969111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3948 3.7013 0.9707 4.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2002 -171.1817 -157.3364 18.5730 6.2838 1.6523

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