GENERAL INFO

Title: 000086055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 2 O 1
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: -1150.89302068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0114 -0.6968 3.4130 4.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0185 -58.4140 -53.3834 -4.5292 0.2990 0.7359

JOB |

Energies

Energy Value Units
SCF Done: -1150.89302944 Eh
Zero-point correction 0.092550 Eh
Thermal correction to Energy 0.101069 Eh
Thermal correction to Enthalpy 0.102014 Eh
Thermal correction to Gibbs Free Energy 0.057201 Eh
Sum of electronic and zero-point Energies -1150.800479 Eh
Sum of electronic and thermal Energies -1150.791960 Eh
Sum of electronic and thermal Enthalpies -1150.791016 Eh
Sum of electronic and thermal Free Energies -1150.835828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0868 -0.1194 3.4366 4.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7236 -57.8255 -53.5365 -4.8665 0.2861 2.1308

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