GENERAL INFO

Title: 000006730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 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: -1609.00516037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 -2.1244 -1.7835 2.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4664 -115.2501 -110.6275 1.0245 3.1685 1.8290

JOB |

Energies

Energy Value Units
SCF Done: -1609.00516341 Eh
Zero-point correction 0.200214 Eh
Thermal correction to Energy 0.216354 Eh
Thermal correction to Enthalpy 0.217299 Eh
Thermal correction to Gibbs Free Energy 0.152567 Eh
Sum of electronic and zero-point Energies -1608.804949 Eh
Sum of electronic and thermal Energies -1608.788809 Eh
Sum of electronic and thermal Enthalpies -1608.787865 Eh
Sum of electronic and thermal Free Energies -1608.852596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4189 2.1860 1.6799 2.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2378 -114.2051 -110.6040 -2.5793 -3.2086 2.3903

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