GENERAL INFO

Title: 000074085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1379.23262488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6029 1.7339 0.0001 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3358 -82.3680 -92.7833 12.2080 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1379.23257000 Eh
Zero-point correction 0.129067 Eh
Thermal correction to Energy 0.139878 Eh
Thermal correction to Enthalpy 0.140822 Eh
Thermal correction to Gibbs Free Energy 0.091775 Eh
Sum of electronic and zero-point Energies -1379.103503 Eh
Sum of electronic and thermal Energies -1379.092692 Eh
Sum of electronic and thermal Enthalpies -1379.091748 Eh
Sum of electronic and thermal Free Energies -1379.140795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5767 2.2899 -0.0001 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5007 -70.2977 -92.7835 -8.4662 0.0001 0.0002

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