GENERAL INFO

Title: 000026439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -996.156061816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6728 -0.4209 -0.3836 6.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8355 -80.3278 -84.7586 -17.9753 -2.2887 2.8036

JOB |

Energies

Energy Value Units
SCF Done: -996.156058097 Eh
Zero-point correction 0.162407 Eh
Thermal correction to Energy 0.174976 Eh
Thermal correction to Enthalpy 0.175920 Eh
Thermal correction to Gibbs Free Energy 0.122285 Eh
Sum of electronic and zero-point Energies -995.993651 Eh
Sum of electronic and thermal Energies -995.981083 Eh
Sum of electronic and thermal Enthalpies -995.980138 Eh
Sum of electronic and thermal Free Energies -996.033773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6821 -0.1330 0.4290 6.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6284 -81.4795 -85.4085 19.9567 0.0321 -2.5109

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