GENERAL INFO

Title: 000230032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O4
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: -1606.96351288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 2.5775 0.0072 2.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7037 -105.3922 -106.5709 0.0437 -4.4022 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -1606.96351224 Eh
Zero-point correction 0.179509 Eh
Thermal correction to Energy 0.196839 Eh
Thermal correction to Enthalpy 0.197783 Eh
Thermal correction to Gibbs Free Energy 0.129860 Eh
Sum of electronic and zero-point Energies -1606.784004 Eh
Sum of electronic and thermal Energies -1606.766673 Eh
Sum of electronic and thermal Enthalpies -1606.765729 Eh
Sum of electronic and thermal Free Energies -1606.833653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0141 -0.0342 2.5773 2.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7283 -106.5454 -105.6914 4.4731 0.1074 -0.0373

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