GENERAL INFO

Title: 000055101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1112.83520578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3692 -1.4384 2.2285 2.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0387 -50.9606 -47.8359 5.3037 0.2718 -0.5984

JOB |

Energies

Energy Value Units
SCF Done: -1112.83517343 Eh
Zero-point correction 0.088515 Eh
Thermal correction to Energy 0.096008 Eh
Thermal correction to Enthalpy 0.096953 Eh
Thermal correction to Gibbs Free Energy 0.055449 Eh
Sum of electronic and zero-point Energies -1112.746658 Eh
Sum of electronic and thermal Energies -1112.739165 Eh
Sum of electronic and thermal Enthalpies -1112.738221 Eh
Sum of electronic and thermal Free Energies -1112.779724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5202 1.4962 2.1591 2.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5062 -51.1280 -47.5515 5.9805 1.0152 0.4271

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