GENERAL INFO

Title: 000147153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1338.99461671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8816 3.4360 0.3542 4.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9774 -79.5644 -78.0641 -5.0805 -0.1721 -0.7095

JOB |

Energies

Energy Value Units
SCF Done: -1338.99463369 Eh
Zero-point correction 0.091603 Eh
Thermal correction to Energy 0.101783 Eh
Thermal correction to Enthalpy 0.102727 Eh
Thermal correction to Gibbs Free Energy 0.054891 Eh
Sum of electronic and zero-point Energies -1338.903030 Eh
Sum of electronic and thermal Energies -1338.892851 Eh
Sum of electronic and thermal Enthalpies -1338.891906 Eh
Sum of electronic and thermal Free Energies -1338.939742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8045 -4.1204 -0.0008 4.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8781 -82.7674 -77.9975 3.5479 -0.0014 -0.0107

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