GENERAL INFO

Title: 000143742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77716
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: -884.186688441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3287 1.2477 -1.8259 3.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9787 -64.1676 -75.7209 5.8272 8.5665 -0.1605

JOB |

Energies

Energy Value Units
SCF Done: -884.186695765 Eh
Zero-point correction 0.176084 Eh
Thermal correction to Energy 0.187559 Eh
Thermal correction to Enthalpy 0.188504 Eh
Thermal correction to Gibbs Free Energy 0.137815 Eh
Sum of electronic and zero-point Energies -884.010612 Eh
Sum of electronic and thermal Energies -883.999136 Eh
Sum of electronic and thermal Enthalpies -883.998192 Eh
Sum of electronic and thermal Free Energies -884.048881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4264 -1.2593 1.6266 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4473 -64.1768 -74.4206 -6.1985 -7.6359 0.1293

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