GENERAL INFO

Title: 000153833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98030
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: -1299.70763898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8275 -4.1524 -0.0003 5.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3280 -67.7225 -69.1306 2.9777 0.0013 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1299.70764656 Eh
Zero-point correction 0.063312 Eh
Thermal correction to Energy 0.072197 Eh
Thermal correction to Enthalpy 0.073141 Eh
Thermal correction to Gibbs Free Energy 0.027985 Eh
Sum of electronic and zero-point Energies -1299.644335 Eh
Sum of electronic and thermal Energies -1299.635450 Eh
Sum of electronic and thermal Enthalpies -1299.634506 Eh
Sum of electronic and thermal Free Energies -1299.679662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6189 -4.2869 0.0003 5.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6755 -66.9995 -69.1309 -5.4506 0.0016 -0.0043

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