GENERAL INFO

Title: 000042034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -998.559385999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6463 1.1977 -0.4845 2.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8378 -83.5096 -86.1452 8.3904 3.1020 7.3726

JOB |

Energies

Energy Value Units
SCF Done: -998.559437313 Eh
Zero-point correction 0.207007 Eh
Thermal correction to Energy 0.221291 Eh
Thermal correction to Enthalpy 0.222235 Eh
Thermal correction to Gibbs Free Energy 0.165594 Eh
Sum of electronic and zero-point Energies -998.352430 Eh
Sum of electronic and thermal Energies -998.338146 Eh
Sum of electronic and thermal Enthalpies -998.337202 Eh
Sum of electronic and thermal Free Energies -998.393843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8011 -0.8043 0.4204 2.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5273 -71.5477 -86.0750 -5.9204 -2.2184 -7.4605

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