GENERAL INFO

Title: 000008427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 O 3
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: -1492.65895321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0762 -2.0870 2.3562 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7213 -91.6391 -99.0763 5.7116 -4.8788 2.1607

JOB |

Energies

Energy Value Units
SCF Done: -1492.65899212 Eh
Zero-point correction 0.151806 Eh
Thermal correction to Energy 0.165811 Eh
Thermal correction to Enthalpy 0.166755 Eh
Thermal correction to Gibbs Free Energy 0.108699 Eh
Sum of electronic and zero-point Energies -1492.507186 Eh
Sum of electronic and thermal Energies -1492.493181 Eh
Sum of electronic and thermal Enthalpies -1492.492237 Eh
Sum of electronic and thermal Free Energies -1492.550294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9000 -2.6746 -1.9514 4.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4614 -89.0599 -99.5838 -7.2536 -4.9948 -1.9969

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