GENERAL INFO

Title: 000277960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O2
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: -1531.70721603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1645 0.0001 0.0000 3.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2974 -100.7287 -111.5402 0.0005 0.0004 -0.1124

JOB |

Energies

Energy Value Units
SCF Done: -1531.70725693 Eh
Zero-point correction 0.167217 Eh
Thermal correction to Energy 0.180367 Eh
Thermal correction to Enthalpy 0.181311 Eh
Thermal correction to Gibbs Free Energy 0.127515 Eh
Sum of electronic and zero-point Energies -1531.540039 Eh
Sum of electronic and thermal Energies -1531.526890 Eh
Sum of electronic and thermal Enthalpies -1531.525946 Eh
Sum of electronic and thermal Free Energies -1531.579742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1652 0.0000 0.0001 3.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1457 -100.9270 -111.3412 -0.0002 0.0002 -1.4532

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