GENERAL INFO

Title: 000244617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17ClO3
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: -1038.05708270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6301 -1.4002 -2.7293 3.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3895 -85.9384 -89.6234 0.5719 3.5565 1.8814

JOB |

Energies

Energy Value Units
SCF Done: -1038.05702012 Eh
Zero-point correction 0.248491 Eh
Thermal correction to Energy 0.265015 Eh
Thermal correction to Enthalpy 0.265959 Eh
Thermal correction to Gibbs Free Energy 0.202639 Eh
Sum of electronic and zero-point Energies -1037.808529 Eh
Sum of electronic and thermal Energies -1037.792005 Eh
Sum of electronic and thermal Enthalpies -1037.791061 Eh
Sum of electronic and thermal Free Energies -1037.854381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3003 0.8532 -3.1059 3.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5786 -84.8048 -92.0755 1.5373 -0.7612 -3.1279

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