GENERAL INFO

Title: 000257873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2O3
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: -1682.95710880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4331 0.7626 -3.3580 3.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6670 -118.1023 -125.0296 -3.4686 9.3614 -4.1944

JOB |

Energies

Energy Value Units
SCF Done: -1682.95709833 Eh
Zero-point correction 0.181067 Eh
Thermal correction to Energy 0.197825 Eh
Thermal correction to Enthalpy 0.198769 Eh
Thermal correction to Gibbs Free Energy 0.133700 Eh
Sum of electronic and zero-point Energies -1682.776032 Eh
Sum of electronic and thermal Energies -1682.759274 Eh
Sum of electronic and thermal Enthalpies -1682.758330 Eh
Sum of electronic and thermal Free Energies -1682.823398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0548 1.6051 -3.1976 3.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7396 -114.7399 -126.3918 -4.4405 8.2367 -4.3337

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