GENERAL INFO

Title: 000176504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 O 2
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: -1416.32506610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1911 0.8965 0.0311 0.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8297 -93.6817 -91.1971 -5.6327 -0.2471 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1416.32506714 Eh
Zero-point correction 0.125813 Eh
Thermal correction to Energy 0.138027 Eh
Thermal correction to Enthalpy 0.138971 Eh
Thermal correction to Gibbs Free Energy 0.085234 Eh
Sum of electronic and zero-point Energies -1416.199254 Eh
Sum of electronic and thermal Energies -1416.187040 Eh
Sum of electronic and thermal Enthalpies -1416.186096 Eh
Sum of electronic and thermal Free Energies -1416.239833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2049 0.8940 0.0038 0.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4720 -93.9608 -91.2002 -5.9020 -0.0257 -0.0126

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