GENERAL INFO

Title: 000078370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53155
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: -1150.91386814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4690 1.1913 2.0209 3.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4577 -57.7147 -53.8199 -4.9035 -2.5105 1.1359

JOB |

Energies

Energy Value Units
SCF Done: -1150.91386321 Eh
Zero-point correction 0.093733 Eh
Thermal correction to Energy 0.102008 Eh
Thermal correction to Enthalpy 0.102952 Eh
Thermal correction to Gibbs Free Energy 0.058393 Eh
Sum of electronic and zero-point Energies -1150.820130 Eh
Sum of electronic and thermal Energies -1150.811855 Eh
Sum of electronic and thermal Enthalpies -1150.810911 Eh
Sum of electronic and thermal Free Energies -1150.855470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3940 1.2172 2.0943 3.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5496 -57.2494 -53.6333 -5.9583 -1.3882 2.2558

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