GENERAL INFO

Title: 000271494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO2
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: -996.178226493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6797 -1.4462 1.7024 2.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4503 -79.8992 -84.5832 1.4129 9.8715 -1.9819

JOB |

Energies

Energy Value Units
SCF Done: -996.178195824 Eh
Zero-point correction 0.163591 Eh
Thermal correction to Energy 0.175841 Eh
Thermal correction to Enthalpy 0.176785 Eh
Thermal correction to Gibbs Free Energy 0.122332 Eh
Sum of electronic and zero-point Energies -996.014605 Eh
Sum of electronic and thermal Energies -996.002355 Eh
Sum of electronic and thermal Enthalpies -996.001411 Eh
Sum of electronic and thermal Free Energies -996.055864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1079 1.7630 -0.5093 2.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2685 -77.8629 -82.8179 -7.5188 -5.8855 -2.2240

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