GENERAL INFO

Title: 000268476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2O3
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: -1722.15834602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0868 -0.1721 -0.0609 2.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4510 -125.4017 -132.1486 7.1103 -3.4987 8.7760

JOB |

Energies

Energy Value Units
SCF Done: -1722.15833410 Eh
Zero-point correction 0.208483 Eh
Thermal correction to Energy 0.226270 Eh
Thermal correction to Enthalpy 0.227214 Eh
Thermal correction to Gibbs Free Energy 0.160292 Eh
Sum of electronic and zero-point Energies -1721.949851 Eh
Sum of electronic and thermal Energies -1721.932065 Eh
Sum of electronic and thermal Enthalpies -1721.931120 Eh
Sum of electronic and thermal Free Energies -1721.998042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0021 -0.5405 -0.2971 2.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2600 -126.4302 -125.1357 -10.6323 1.0165 10.3428

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