GENERAL INFO

Title: 000079077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1152.09504073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9503 -0.2772 1.0208 2.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8648 -65.1498 -55.1176 -3.4891 2.2585 0.8457

JOB |

Energies

Energy Value Units
SCF Done: -1152.09505879 Eh
Zero-point correction 0.116111 Eh
Thermal correction to Energy 0.125138 Eh
Thermal correction to Enthalpy 0.126083 Eh
Thermal correction to Gibbs Free Energy 0.080483 Eh
Sum of electronic and zero-point Energies -1151.978948 Eh
Sum of electronic and thermal Energies -1151.969920 Eh
Sum of electronic and thermal Enthalpies -1151.968976 Eh
Sum of electronic and thermal Free Energies -1152.014576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7446 -0.8595 1.0677 2.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9258 -62.0424 -54.9466 -7.1137 2.2233 -0.8480

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