GENERAL INFO

Title: 000170972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Cl 2 N 2 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: -1947.96996845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0038 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4422 -156.8992 -166.2933 -45.2868 -0.0058 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1947.96997829 Eh
Zero-point correction 0.271471 Eh
Thermal correction to Energy 0.292091 Eh
Thermal correction to Enthalpy 0.293035 Eh
Thermal correction to Gibbs Free Energy 0.220396 Eh
Sum of electronic and zero-point Energies -1947.698507 Eh
Sum of electronic and thermal Energies -1947.677888 Eh
Sum of electronic and thermal Enthalpies -1947.676943 Eh
Sum of electronic and thermal Free Energies -1947.749583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0038 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1579 -154.1772 -166.2936 44.2134 -0.0060 0.0045

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