GENERAL INFO

Title: 000076530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 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: -1946.78656336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6023 -153.9695 -167.0993 -42.9662 0.0009 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1946.78655946 Eh
Zero-point correction 0.249434 Eh
Thermal correction to Energy 0.269182 Eh
Thermal correction to Enthalpy 0.270126 Eh
Thermal correction to Gibbs Free Energy 0.200581 Eh
Sum of electronic and zero-point Energies -1946.537126 Eh
Sum of electronic and thermal Energies -1946.517378 Eh
Sum of electronic and thermal Enthalpies -1946.516434 Eh
Sum of electronic and thermal Free Energies -1946.585979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2910 -151.2760 -167.0992 -41.9718 -0.0010 -0.0035

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