GENERAL INFO

Title: 000187214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111843
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: -1456.53206844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6677 2.5901 0.0002 3.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0521 -95.3216 -96.4699 -2.6004 -0.0012 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1456.53207343 Eh
Zero-point correction 0.161882 Eh
Thermal correction to Energy 0.174184 Eh
Thermal correction to Enthalpy 0.175128 Eh
Thermal correction to Gibbs Free Energy 0.122351 Eh
Sum of electronic and zero-point Energies -1456.370191 Eh
Sum of electronic and thermal Energies -1456.357890 Eh
Sum of electronic and thermal Enthalpies -1456.356945 Eh
Sum of electronic and thermal Free Energies -1456.409722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6263 -2.6320 0.0002 3.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1545 -94.0902 -96.4700 -4.0101 0.0013 0.0065

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