GENERAL INFO

Title: 000094889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -997.399474186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2327 -1.6522 -1.1513 2.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3938 -79.7605 -90.2886 1.3649 -5.7653 1.8927

JOB |

Energies

Energy Value Units
SCF Done: -997.399457409 Eh
Zero-point correction 0.184281 Eh
Thermal correction to Energy 0.197889 Eh
Thermal correction to Enthalpy 0.198833 Eh
Thermal correction to Gibbs Free Energy 0.142267 Eh
Sum of electronic and zero-point Energies -997.215177 Eh
Sum of electronic and thermal Energies -997.201569 Eh
Sum of electronic and thermal Enthalpies -997.200624 Eh
Sum of electronic and thermal Free Energies -997.257190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1048 -1.5361 -1.3186 2.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8870 -79.1884 -89.7081 3.1961 -5.8628 2.7110

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