GENERAL INFO

Title: 000008786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 2
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: -958.138285303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2135 -0.0261 1.4527 4.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9413 -69.0207 -79.6036 -0.0454 3.8794 0.3917

JOB |

Energies

Energy Value Units
SCF Done: -958.138270097 Eh
Zero-point correction 0.158106 Eh
Thermal correction to Energy 0.168906 Eh
Thermal correction to Enthalpy 0.169851 Eh
Thermal correction to Gibbs Free Energy 0.117220 Eh
Sum of electronic and zero-point Energies -957.980164 Eh
Sum of electronic and thermal Energies -957.969364 Eh
Sum of electronic and thermal Enthalpies -957.968420 Eh
Sum of electronic and thermal Free Energies -958.021050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1467 0.1687 -1.6252 4.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6288 -69.1650 -80.0097 0.3478 -3.5230 1.3183

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