GENERAL INFO

Title: 000198368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 O 1
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: -768.812023544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9705 -0.7918 0.2229 2.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0609 -61.2478 -54.8508 5.7435 1.8873 -0.0340

JOB |

Energies

Energy Value Units
SCF Done: -768.812008059 Eh
Zero-point correction 0.133152 Eh
Thermal correction to Energy 0.143288 Eh
Thermal correction to Enthalpy 0.144232 Eh
Thermal correction to Gibbs Free Energy 0.096845 Eh
Sum of electronic and zero-point Energies -768.678856 Eh
Sum of electronic and thermal Energies -768.668720 Eh
Sum of electronic and thermal Enthalpies -768.667776 Eh
Sum of electronic and thermal Free Energies -768.715164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8549 -1.0577 0.0166 2.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4054 -62.7589 -55.1304 3.8640 -0.0119 0.0151

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