GENERAL INFO

Title: 000080079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -884.405216270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3496 -0.3832 -1.1690 3.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8660 -66.1618 -68.8040 7.8038 -5.3233 3.5754

JOB |

Energies

Energy Value Units
SCF Done: -884.405166720 Eh
Zero-point correction 0.191863 Eh
Thermal correction to Energy 0.203294 Eh
Thermal correction to Enthalpy 0.204239 Eh
Thermal correction to Gibbs Free Energy 0.152998 Eh
Sum of electronic and zero-point Energies -884.213304 Eh
Sum of electronic and thermal Energies -884.201872 Eh
Sum of electronic and thermal Enthalpies -884.200928 Eh
Sum of electronic and thermal Free Energies -884.252168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3371 -0.8109 0.9688 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6099 -64.1055 -69.9542 -6.0420 -6.4314 -2.0885

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