GENERAL INFO

Title: 000146693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1299.71016239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8036 -2.4851 -0.0013 4.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3010 -73.4906 -69.1089 3.7863 0.0027 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1299.71019224 Eh
Zero-point correction 0.063184 Eh
Thermal correction to Energy 0.072088 Eh
Thermal correction to Enthalpy 0.073032 Eh
Thermal correction to Gibbs Free Energy 0.027820 Eh
Sum of electronic and zero-point Energies -1299.647009 Eh
Sum of electronic and thermal Energies -1299.638104 Eh
Sum of electronic and thermal Enthalpies -1299.637160 Eh
Sum of electronic and thermal Free Energies -1299.682372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1904 -3.2354 0.0013 4.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1910 -77.5148 -69.1090 -5.6806 0.0023 0.0024

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