GENERAL INFO

Title: 000091900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -885.594164679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8937 -1.6395 1.2297 2.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0517 -66.4761 -68.4184 -3.5050 0.9253 3.1013

JOB |

Energies

Energy Value Units
SCF Done: -885.594173127 Eh
Zero-point correction 0.212060 Eh
Thermal correction to Energy 0.225165 Eh
Thermal correction to Enthalpy 0.226109 Eh
Thermal correction to Gibbs Free Energy 0.172048 Eh
Sum of electronic and zero-point Energies -885.382113 Eh
Sum of electronic and thermal Energies -885.369008 Eh
Sum of electronic and thermal Enthalpies -885.368064 Eh
Sum of electronic and thermal Free Energies -885.422125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0101 -1.4300 -1.3040 2.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0875 -65.5296 -68.7445 2.1772 0.8214 -2.7966

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