GENERAL INFO

Title: 000021419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1456.53742615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3664 -0.7276 0.0001 4.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9347 -111.4603 -95.9941 -1.6766 -0.0012 -0.0180

JOB |

Energies

Energy Value Units
SCF Done: -1456.53745734 Eh
Zero-point correction 0.162238 Eh
Thermal correction to Energy 0.174414 Eh
Thermal correction to Enthalpy 0.175359 Eh
Thermal correction to Gibbs Free Energy 0.122826 Eh
Sum of electronic and zero-point Energies -1456.375220 Eh
Sum of electronic and thermal Energies -1456.363043 Eh
Sum of electronic and thermal Enthalpies -1456.362099 Eh
Sum of electronic and thermal Free Energies -1456.414632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3351 -0.8970 -0.0001 4.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5491 -111.5430 -95.9937 0.4274 -0.0005 0.0180

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