GENERAL INFO

Title: 000107028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86225
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: -922.508317882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1362 1.2327 0.7849 1.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3044 -72.3332 -77.5102 4.6062 10.1196 -2.0394

JOB |

Energies

Energy Value Units
SCF Done: -922.508201065 Eh
Zero-point correction 0.198985 Eh
Thermal correction to Energy 0.210452 Eh
Thermal correction to Enthalpy 0.211396 Eh
Thermal correction to Gibbs Free Energy 0.160932 Eh
Sum of electronic and zero-point Energies -922.309216 Eh
Sum of electronic and thermal Energies -922.297749 Eh
Sum of electronic and thermal Enthalpies -922.296805 Eh
Sum of electronic and thermal Free Energies -922.347270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3315 1.2133 0.7569 1.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1431 -70.8836 -76.5542 4.1211 10.0988 -0.3681

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