GENERAL INFO

Title: 000190230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1380.43962001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2376 3.8651 -0.9166 5.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9049 -86.5322 -91.6150 6.0251 -2.0489 -1.7198

JOB |

Energies

Energy Value Units
SCF Done: -1380.43958657 Eh
Zero-point correction 0.152415 Eh
Thermal correction to Energy 0.163519 Eh
Thermal correction to Enthalpy 0.164463 Eh
Thermal correction to Gibbs Free Energy 0.114742 Eh
Sum of electronic and zero-point Energies -1380.287171 Eh
Sum of electronic and thermal Energies -1380.276068 Eh
Sum of electronic and thermal Enthalpies -1380.275124 Eh
Sum of electronic and thermal Free Energies -1380.324844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2745 -3.6571 -1.4462 5.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5492 -87.3378 -90.8028 3.9105 1.8521 2.6031

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