GENERAL INFO

Title: 000138488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72074
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: -884.421995476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7529 -2.1467 0.0557 4.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1406 -70.9830 -65.9954 -7.9530 0.2191 0.0316

JOB |

Energies

Energy Value Units
SCF Done: -884.422003583 Eh
Zero-point correction 0.190178 Eh
Thermal correction to Energy 0.202005 Eh
Thermal correction to Enthalpy 0.202949 Eh
Thermal correction to Gibbs Free Energy 0.150218 Eh
Sum of electronic and zero-point Energies -884.231826 Eh
Sum of electronic and thermal Energies -884.219999 Eh
Sum of electronic and thermal Enthalpies -884.219055 Eh
Sum of electronic and thermal Free Energies -884.271785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7157 -2.2108 0.0320 4.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7769 -71.3645 -65.9938 -7.2761 0.0984 -0.0290

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