GENERAL INFO

Title: 000074269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 2 O 2
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: -1185.60160548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 2.4709 -0.0180 2.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7029 -57.5310 -50.8005 -0.0189 0.1950 0.0565

JOB |

Energies

Energy Value Units
SCF Done: -1185.60160382 Eh
Zero-point correction 0.045943 Eh
Thermal correction to Energy 0.053702 Eh
Thermal correction to Enthalpy 0.054646 Eh
Thermal correction to Gibbs Free Energy 0.010325 Eh
Sum of electronic and zero-point Energies -1185.555661 Eh
Sum of electronic and thermal Energies -1185.547902 Eh
Sum of electronic and thermal Enthalpies -1185.546958 Eh
Sum of electronic and thermal Free Energies -1185.591279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -2.4710 0.0063 2.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7051 -59.1133 -50.7978 -0.0008 0.0847 0.0006

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