GENERAL INFO

Title: 000002723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 1
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: -844.946639115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2323 -1.5776 -0.0001 2.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4335 -56.4798 -69.0570 6.4167 -0.0016 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -844.946639235 Eh
Zero-point correction 0.147174 Eh
Thermal correction to Energy 0.157466 Eh
Thermal correction to Enthalpy 0.158410 Eh
Thermal correction to Gibbs Free Energy 0.111701 Eh
Sum of electronic and zero-point Energies -844.799466 Eh
Sum of electronic and thermal Energies -844.789173 Eh
Sum of electronic and thermal Enthalpies -844.788229 Eh
Sum of electronic and thermal Free Energies -844.834938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2500 1.5637 0.0001 2.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4998 -56.6680 -69.0570 -7.0140 0.0016 -0.0015

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