GENERAL INFO

Title: 000135562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -881.907943534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4764 -0.3125 -0.9829 2.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5002 -56.6675 -66.6301 1.0523 -4.1652 -3.5218

JOB |

Energies

Energy Value Units
SCF Done: -881.907955996 Eh
Zero-point correction 0.140435 Eh
Thermal correction to Energy 0.152760 Eh
Thermal correction to Enthalpy 0.153704 Eh
Thermal correction to Gibbs Free Energy 0.102174 Eh
Sum of electronic and zero-point Energies -881.767521 Eh
Sum of electronic and thermal Energies -881.755196 Eh
Sum of electronic and thermal Enthalpies -881.754252 Eh
Sum of electronic and thermal Free Energies -881.805782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5723 -0.2244 0.7282 2.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0967 -56.8874 -65.6717 -0.9759 -3.5383 3.6546

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