GENERAL INFO

Title: 000287939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO
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: -848.492955868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6750 0.2558 -0.6093 1.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7404 -73.6089 -66.4579 6.7544 2.2200 -0.8466

JOB |

Energies

Energy Value Units
SCF Done: -848.492978948 Eh
Zero-point correction 0.211636 Eh
Thermal correction to Energy 0.224685 Eh
Thermal correction to Enthalpy 0.225629 Eh
Thermal correction to Gibbs Free Energy 0.171885 Eh
Sum of electronic and zero-point Energies -848.281342 Eh
Sum of electronic and thermal Energies -848.268294 Eh
Sum of electronic and thermal Enthalpies -848.267350 Eh
Sum of electronic and thermal Free Energies -848.321093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5997 -0.6098 -0.5580 1.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5106 -68.6863 -67.4637 5.3546 -1.8258 1.5668

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