GENERAL INFO

Title: 000041117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -1530.46427661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6666 1.9344 0.0000 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5406 -98.9053 -109.0392 -7.7907 0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1530.46432731 Eh
Zero-point correction 0.144633 Eh
Thermal correction to Energy 0.157269 Eh
Thermal correction to Enthalpy 0.158213 Eh
Thermal correction to Gibbs Free Energy 0.104622 Eh
Sum of electronic and zero-point Energies -1530.319694 Eh
Sum of electronic and thermal Energies -1530.307058 Eh
Sum of electronic and thermal Enthalpies -1530.306114 Eh
Sum of electronic and thermal Free Energies -1530.359705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8146 1.7115 0.0000 3.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7433 -96.9853 -109.0410 6.4173 0.0006 0.0003

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