GENERAL INFO

Title: 000139824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Cl 1 O 3
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: -1036.88198259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9724 -2.3525 1.1612 3.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8682 -90.4237 -85.4204 -6.3035 2.5712 -3.2155

JOB |

Energies

Energy Value Units
SCF Done: -1036.88196210 Eh
Zero-point correction 0.226995 Eh
Thermal correction to Energy 0.242955 Eh
Thermal correction to Enthalpy 0.243899 Eh
Thermal correction to Gibbs Free Energy 0.180073 Eh
Sum of electronic and zero-point Energies -1036.654968 Eh
Sum of electronic and thermal Energies -1036.639007 Eh
Sum of electronic and thermal Enthalpies -1036.638063 Eh
Sum of electronic and thermal Free Energies -1036.701889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1014 -0.9055 -0.5775 3.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4137 -89.2139 -87.4714 -6.5907 -3.8573 -0.8225

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