GENERAL INFO

Title: 000239643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9ClO2
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: -843.875525501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9391 -0.1160 1.5222 3.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2299 -62.9810 -59.9288 5.2731 -0.7358 3.9061

JOB |

Energies

Energy Value Units
SCF Done: -843.875578747 Eh
Zero-point correction 0.139277 Eh
Thermal correction to Energy 0.149163 Eh
Thermal correction to Enthalpy 0.150107 Eh
Thermal correction to Gibbs Free Energy 0.102646 Eh
Sum of electronic and zero-point Energies -843.736301 Eh
Sum of electronic and thermal Energies -843.726416 Eh
Sum of electronic and thermal Enthalpies -843.725472 Eh
Sum of electronic and thermal Free Energies -843.772933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1159 0.6228 -0.9320 3.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0253 -62.4872 -58.0055 -4.6281 -4.9517 -1.6131

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