GENERAL INFO

Title: 000138467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 1
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: -882.966770380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1792 -1.1233 -0.0553 1.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5911 -64.1935 -73.7580 -1.4295 -0.4795 1.1351

JOB |

Energies

Energy Value Units
SCF Done: -882.966777912 Eh
Zero-point correction 0.152859 Eh
Thermal correction to Energy 0.163518 Eh
Thermal correction to Enthalpy 0.164462 Eh
Thermal correction to Gibbs Free Energy 0.115540 Eh
Sum of electronic and zero-point Energies -882.813919 Eh
Sum of electronic and thermal Energies -882.803260 Eh
Sum of electronic and thermal Enthalpies -882.802316 Eh
Sum of electronic and thermal Free Energies -882.851238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 1.1360 0.0781 1.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8348 -63.5222 -73.7243 -0.2071 0.2016 1.3832

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