GENERAL INFO

Title: 000107029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -922.507696319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2340 0.4762 -3.5016 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7575 -70.6102 -79.1147 2.9412 4.0689 1.0683

JOB |

Energies

Energy Value Units
SCF Done: -922.507776401 Eh
Zero-point correction 0.198867 Eh
Thermal correction to Energy 0.210361 Eh
Thermal correction to Enthalpy 0.211306 Eh
Thermal correction to Gibbs Free Energy 0.160258 Eh
Sum of electronic and zero-point Energies -922.308910 Eh
Sum of electronic and thermal Energies -922.297415 Eh
Sum of electronic and thermal Enthalpies -922.296471 Eh
Sum of electronic and thermal Free Energies -922.347518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -0.3505 -3.4642 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6236 -70.3785 -77.5578 2.9869 -3.6228 -1.2093

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