GENERAL INFO

Title: 000278989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2
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: -958.122062136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2016 5.0632 0.7217 6.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6281 -83.5177 -78.4944 -2.5680 -0.7079 -0.0768

JOB |

Energies

Energy Value Units
SCF Done: -958.122075526 Eh
Zero-point correction 0.157263 Eh
Thermal correction to Energy 0.169071 Eh
Thermal correction to Enthalpy 0.170015 Eh
Thermal correction to Gibbs Free Energy 0.118710 Eh
Sum of electronic and zero-point Energies -957.964813 Eh
Sum of electronic and thermal Energies -957.953005 Eh
Sum of electronic and thermal Enthalpies -957.952061 Eh
Sum of electronic and thermal Free Energies -958.003366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1959 -5.1190 -0.0007 6.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0935 -83.7866 -78.5616 -4.0689 0.0029 0.0105

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