GENERAL INFO

Title: 000028048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -920.045241393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7062 2.1109 1.6780 4.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8698 -62.0208 -74.2572 -2.7027 -2.0939 -1.9523

JOB |

Energies

Energy Value Units
SCF Done: -920.045214218 Eh
Zero-point correction 0.151485 Eh
Thermal correction to Energy 0.162753 Eh
Thermal correction to Enthalpy 0.163697 Eh
Thermal correction to Gibbs Free Energy 0.113909 Eh
Sum of electronic and zero-point Energies -919.893730 Eh
Sum of electronic and thermal Energies -919.882461 Eh
Sum of electronic and thermal Enthalpies -919.881517 Eh
Sum of electronic and thermal Free Energies -919.931306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6952 -2.3415 1.3683 4.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0434 -61.6497 -74.6030 -3.0731 2.3310 2.2907

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