GENERAL INFO

Title: 000128858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67496
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: -882.968759373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 2.3735 1.0577 2.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0052 -65.5400 -73.0845 -2.2388 7.8712 -4.8978

JOB |

Energies

Energy Value Units
SCF Done: -882.968748940 Eh
Zero-point correction 0.152991 Eh
Thermal correction to Energy 0.163510 Eh
Thermal correction to Enthalpy 0.164454 Eh
Thermal correction to Gibbs Free Energy 0.115205 Eh
Sum of electronic and zero-point Energies -882.815758 Eh
Sum of electronic and thermal Energies -882.805239 Eh
Sum of electronic and thermal Enthalpies -882.804295 Eh
Sum of electronic and thermal Free Energies -882.853544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 2.2938 1.2208 2.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2347 -64.5722 -71.2859 -2.2881 7.2371 -4.6525

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