GENERAL INFO

Title: 000053144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 O 1
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: -1455.35175828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0635 3.4667 0.0002 3.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4166 -92.6174 -103.6863 3.1169 0.0007 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1455.35176047 Eh
Zero-point correction 0.141726 Eh
Thermal correction to Energy 0.153162 Eh
Thermal correction to Enthalpy 0.154107 Eh
Thermal correction to Gibbs Free Energy 0.103365 Eh
Sum of electronic and zero-point Energies -1455.210035 Eh
Sum of electronic and thermal Energies -1455.198598 Eh
Sum of electronic and thermal Enthalpies -1455.197654 Eh
Sum of electronic and thermal Free Energies -1455.248395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8728 3.5197 0.0002 3.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5290 -90.3394 -103.6858 3.4529 0.0007 0.0005

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