GENERAL INFO

Title: 000087538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55807
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: -1299.70909858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7570 0.0001 0.0006 3.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9483 -67.7748 -69.1015 0.0007 -0.0019 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1299.70909857 Eh
Zero-point correction 0.063181 Eh
Thermal correction to Energy 0.072063 Eh
Thermal correction to Enthalpy 0.073008 Eh
Thermal correction to Gibbs Free Energy 0.027749 Eh
Sum of electronic and zero-point Energies -1299.645918 Eh
Sum of electronic and thermal Energies -1299.637035 Eh
Sum of electronic and thermal Enthalpies -1299.636091 Eh
Sum of electronic and thermal Free Energies -1299.681350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7570 -0.0002 0.0006 3.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2066 -67.7748 -69.1015 0.0004 0.0023 0.0014

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