GENERAL INFO

Title: 000222326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130012
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: -997.395225640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3238 3.2696 0.9303 3.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5814 -86.6524 -83.7648 -1.2907 1.7038 1.0237

JOB |

Energies

Energy Value Units
SCF Done: -997.395210327 Eh
Zero-point correction 0.186101 Eh
Thermal correction to Energy 0.198219 Eh
Thermal correction to Enthalpy 0.199164 Eh
Thermal correction to Gibbs Free Energy 0.146587 Eh
Sum of electronic and zero-point Energies -997.209109 Eh
Sum of electronic and thermal Energies -997.196991 Eh
Sum of electronic and thermal Enthalpies -997.196047 Eh
Sum of electronic and thermal Free Energies -997.248623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0924 -3.3562 0.6226 3.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6190 -83.2454 -85.4994 2.0814 -1.5336 2.0751

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