GENERAL INFO

Title: 000299269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2O2
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: -1494.77278051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4270 2.4032 1.4840 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6543 -111.5351 -102.1279 -5.0793 0.8621 -2.5923

JOB |

Energies

Energy Value Units
SCF Done: -1494.77279656 Eh
Zero-point correction 0.179140 Eh
Thermal correction to Energy 0.194715 Eh
Thermal correction to Enthalpy 0.195660 Eh
Thermal correction to Gibbs Free Energy 0.134338 Eh
Sum of electronic and zero-point Energies -1494.593656 Eh
Sum of electronic and thermal Energies -1494.578081 Eh
Sum of electronic and thermal Enthalpies -1494.577137 Eh
Sum of electronic and thermal Free Energies -1494.638458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4459 -2.4978 1.2830 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6360 -113.0535 -101.8255 -5.1408 -1.5039 2.1812

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