GENERAL INFO

Title: 000241198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClO
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: -844.946672882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5877 -0.5910 -0.0595 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6318 -63.8192 -69.0696 1.3810 0.2834 0.0696

JOB |

Energies

Energy Value Units
SCF Done: -844.946669187 Eh
Zero-point correction 0.146798 Eh
Thermal correction to Energy 0.156540 Eh
Thermal correction to Enthalpy 0.157484 Eh
Thermal correction to Gibbs Free Energy 0.110970 Eh
Sum of electronic and zero-point Energies -844.799871 Eh
Sum of electronic and thermal Energies -844.790130 Eh
Sum of electronic and thermal Enthalpies -844.789185 Eh
Sum of electronic and thermal Free Energies -844.835699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6498 -0.3894 -0.0008 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3431 -64.2050 -69.0792 0.8637 0.0008 0.0013

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