GENERAL INFO

Title: 000239423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2O2
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: -1686.30471235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0372 0.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8856 -128.3780 -132.3627 0.2984 0.0003 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1686.30467809 Eh
Zero-point correction 0.232801 Eh
Thermal correction to Energy 0.251214 Eh
Thermal correction to Enthalpy 0.252158 Eh
Thermal correction to Gibbs Free Energy 0.181703 Eh
Sum of electronic and zero-point Energies -1686.071877 Eh
Sum of electronic and thermal Energies -1686.053464 Eh
Sum of electronic and thermal Enthalpies -1686.052520 Eh
Sum of electronic and thermal Free Energies -1686.122975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0373 0.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8990 -128.3716 -132.3617 0.0721 -0.0002 0.0027

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