GENERAL INFO

Title: 000237511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Cl2O4
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: -1532.15683521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -2.4112 -0.0358 2.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0378 -104.2103 -92.9113 -0.1787 13.0883 -0.1520

JOB |

Energies

Energy Value Units
SCF Done: -1532.15684761 Eh
Zero-point correction 0.194336 Eh
Thermal correction to Energy 0.211034 Eh
Thermal correction to Enthalpy 0.211978 Eh
Thermal correction to Gibbs Free Energy 0.145155 Eh
Sum of electronic and zero-point Energies -1531.962511 Eh
Sum of electronic and thermal Energies -1531.945813 Eh
Sum of electronic and thermal Enthalpies -1531.944869 Eh
Sum of electronic and thermal Free Energies -1532.011693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.4117 0.0030 2.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8630 -105.8571 -90.0817 0.0134 12.9859 0.0165

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