GENERAL INFO

Title: 000091653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58949
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: -1456.53742810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6187 0.1114 -1.5903 1.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9070 -105.7957 -94.9091 -8.1702 -9.3742 0.9815

JOB |

Energies

Energy Value Units
SCF Done: -1456.53740269 Eh
Zero-point correction 0.161823 Eh
Thermal correction to Energy 0.174068 Eh
Thermal correction to Enthalpy 0.175013 Eh
Thermal correction to Gibbs Free Energy 0.122216 Eh
Sum of electronic and zero-point Energies -1456.375579 Eh
Sum of electronic and thermal Energies -1456.363334 Eh
Sum of electronic and thermal Enthalpies -1456.362390 Eh
Sum of electronic and thermal Free Energies -1456.415187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6367 0.0432 -1.5862 1.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4225 -103.8082 -95.0467 -9.5415 -9.6626 2.0545

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