GENERAL INFO

Title: 000095469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 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: -917.705666873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5730 -1.7854 -1.3625 6.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3985 -71.8015 -69.8786 3.7867 2.8214 4.1282

JOB |

Energies

Energy Value Units
SCF Done: -917.705721002 Eh
Zero-point correction 0.109351 Eh
Thermal correction to Energy 0.117925 Eh
Thermal correction to Enthalpy 0.118869 Eh
Thermal correction to Gibbs Free Energy 0.074904 Eh
Sum of electronic and zero-point Energies -917.596370 Eh
Sum of electronic and thermal Energies -917.587796 Eh
Sum of electronic and thermal Enthalpies -917.586852 Eh
Sum of electronic and thermal Free Energies -917.630817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3652 -3.9155 1.3103 6.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4712 -75.7944 -68.8911 -0.7894 3.8185 -2.4027

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