GENERAL INFO

Title: 000259929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H11Cl2NO2
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: -1892.64750551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6631 1.2904 -1.8343 2.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4017 -135.7454 -163.7771 5.6957 -4.2265 -4.9251

JOB |

Energies

Energy Value Units
SCF Done: -1892.64749265 Eh
Zero-point correction 0.252993 Eh
Thermal correction to Energy 0.273204 Eh
Thermal correction to Enthalpy 0.274149 Eh
Thermal correction to Gibbs Free Energy 0.201608 Eh
Sum of electronic and zero-point Energies -1892.394499 Eh
Sum of electronic and thermal Energies -1892.374288 Eh
Sum of electronic and thermal Enthalpies -1892.373344 Eh
Sum of electronic and thermal Free Energies -1892.445885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8732 -1.9204 1.0102 2.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2719 -140.0796 -161.5876 -11.0843 -1.1829 8.9564

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