GENERAL INFO

Title: 000022697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17976
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: -882.996866734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1255 2.5399 0.0039 2.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4128 -67.6673 -73.4704 -8.2639 -0.0216 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -882.996870004 Eh
Zero-point correction 0.153461 Eh
Thermal correction to Energy 0.164133 Eh
Thermal correction to Enthalpy 0.165077 Eh
Thermal correction to Gibbs Free Energy 0.116074 Eh
Sum of electronic and zero-point Energies -882.843409 Eh
Sum of electronic and thermal Energies -882.832737 Eh
Sum of electronic and thermal Enthalpies -882.831793 Eh
Sum of electronic and thermal Free Energies -882.880796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1108 -2.5406 0.0024 2.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4322 -67.8271 -73.4704 9.0521 -0.0060 0.0041

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