GENERAL INFO

Title: 000233255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.382831617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4414 1.5499 -1.5734 4.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4999 -79.3812 -88.9579 -17.0440 8.3422 -1.5182

JOB |

Energies

Energy Value Units
SCF Done: -997.382833470 Eh
Zero-point correction 0.186274 Eh
Thermal correction to Energy 0.199162 Eh
Thermal correction to Enthalpy 0.200106 Eh
Thermal correction to Gibbs Free Energy 0.144900 Eh
Sum of electronic and zero-point Energies -997.196560 Eh
Sum of electronic and thermal Energies -997.183671 Eh
Sum of electronic and thermal Enthalpies -997.182727 Eh
Sum of electronic and thermal Free Energies -997.237933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4795 -1.2929 -1.6938 4.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3424 -83.3178 -84.5775 -12.6712 -12.4019 4.1239

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