GENERAL INFO

Title: 000127347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 2 O 4
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: -1874.65005389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0758 -3.2168 -0.6228 4.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7427 -146.3238 -154.1560 7.6474 -2.3448 -1.8136

JOB |

Energies

Energy Value Units
SCF Done: -1874.65002318 Eh
Zero-point correction 0.245611 Eh
Thermal correction to Energy 0.267309 Eh
Thermal correction to Enthalpy 0.268253 Eh
Thermal correction to Gibbs Free Energy 0.187551 Eh
Sum of electronic and zero-point Energies -1874.404412 Eh
Sum of electronic and thermal Energies -1874.382714 Eh
Sum of electronic and thermal Enthalpies -1874.381770 Eh
Sum of electronic and thermal Free Energies -1874.462472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3203 2.7510 -1.2677 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6812 -144.0418 -154.2345 7.9607 2.4810 0.2137

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