GENERAL INFO

Title: 000220307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2O3
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: -1453.39967686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7120 1.2489 -0.1607 2.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0918 -81.8791 -95.0424 0.0943 4.3488 -2.9676

JOB |

Energies

Energy Value Units
SCF Done: -1453.39967493 Eh
Zero-point correction 0.123654 Eh
Thermal correction to Energy 0.136566 Eh
Thermal correction to Enthalpy 0.137510 Eh
Thermal correction to Gibbs Free Energy 0.082057 Eh
Sum of electronic and zero-point Energies -1453.276021 Eh
Sum of electronic and thermal Energies -1453.263109 Eh
Sum of electronic and thermal Enthalpies -1453.262165 Eh
Sum of electronic and thermal Free Energies -1453.317618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6773 -1.3043 0.0275 2.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2810 -80.8776 -95.6359 0.1958 -4.1984 0.8638

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