GENERAL INFO

Title: 000012771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10561
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: -1299.71859079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9933 -0.0001 0.0003 0.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2706 -65.5096 -69.0953 0.0047 -0.0009 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1299.71859079 Eh
Zero-point correction 0.063462 Eh
Thermal correction to Energy 0.072283 Eh
Thermal correction to Enthalpy 0.073227 Eh
Thermal correction to Gibbs Free Energy 0.028295 Eh
Sum of electronic and zero-point Energies -1299.655129 Eh
Sum of electronic and thermal Energies -1299.646308 Eh
Sum of electronic and thermal Enthalpies -1299.645363 Eh
Sum of electronic and thermal Free Energies -1299.690296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.9933 -0.0003 0.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5096 -85.7131 -69.0953 -0.0004 -0.0004 0.0008

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