GENERAL INFO

Title: 000249909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO
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: -882.950002814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1228 -0.7544 -0.8783 1.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2880 -67.7663 -67.7385 2.9771 2.5595 -2.0343

JOB |

Energies

Energy Value Units
SCF Done: -882.949974676 Eh
Zero-point correction 0.152069 Eh
Thermal correction to Energy 0.161370 Eh
Thermal correction to Enthalpy 0.162314 Eh
Thermal correction to Gibbs Free Energy 0.116869 Eh
Sum of electronic and zero-point Energies -882.797906 Eh
Sum of electronic and thermal Energies -882.788605 Eh
Sum of electronic and thermal Enthalpies -882.787661 Eh
Sum of electronic and thermal Free Energies -882.833105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0150 1.1642 -0.0168 1.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9005 -69.4053 -65.7250 -2.8487 0.0326 0.1012

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