GENERAL INFO

Title: 000085062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54543
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: -1947.97374107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3094 -178.5363 -166.3294 -9.1933 0.0014 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1947.97365838 Eh
Zero-point correction 0.271929 Eh
Thermal correction to Energy 0.292419 Eh
Thermal correction to Enthalpy 0.293363 Eh
Thermal correction to Gibbs Free Energy 0.221562 Eh
Sum of electronic and zero-point Energies -1947.701730 Eh
Sum of electronic and thermal Energies -1947.681239 Eh
Sum of electronic and thermal Enthalpies -1947.680295 Eh
Sum of electronic and thermal Free Energies -1947.752096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8981 -179.9546 -166.3299 3.7620 0.0009 -0.0050

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