GENERAL INFO

Title: 000074808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -884.188329312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8702 -1.2175 -0.5313 4.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5436 -69.2338 -74.7807 1.1326 0.7043 2.2485

JOB |

Energies

Energy Value Units
SCF Done: -884.188310127 Eh
Zero-point correction 0.175014 Eh
Thermal correction to Energy 0.186293 Eh
Thermal correction to Enthalpy 0.187237 Eh
Thermal correction to Gibbs Free Energy 0.137875 Eh
Sum of electronic and zero-point Energies -884.013297 Eh
Sum of electronic and thermal Energies -884.002017 Eh
Sum of electronic and thermal Enthalpies -884.001073 Eh
Sum of electronic and thermal Free Energies -884.050435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8708 -1.3265 0.0179 4.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4187 -68.4486 -75.5888 -1.6443 0.0549 0.0240

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