GENERAL INFO

Title: 000279725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClO3
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: -957.168767278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2866 2.7652 1.4566 7.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6042 -79.3324 -67.4323 -1.2099 -1.5718 -1.3930

JOB |

Energies

Energy Value Units
SCF Done: -957.168740244 Eh
Zero-point correction 0.153922 Eh
Thermal correction to Energy 0.163482 Eh
Thermal correction to Enthalpy 0.164426 Eh
Thermal correction to Gibbs Free Energy 0.118374 Eh
Sum of electronic and zero-point Energies -957.014818 Eh
Sum of electronic and thermal Energies -957.005258 Eh
Sum of electronic and thermal Enthalpies -957.004314 Eh
Sum of electronic and thermal Free Energies -957.050366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4673 -4.1783 1.3910 7.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1597 -81.2771 -67.3874 -0.6889 0.7239 2.0160

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