GENERAL INFO

Title: 000073916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 O 3
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: -919.131816257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0689 -2.8499 0.0064 4.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7609 -73.3283 -63.0069 -0.6270 0.0444 -0.0268

JOB |

Energies

Energy Value Units
SCF Done: -919.131827885 Eh
Zero-point correction 0.143274 Eh
Thermal correction to Energy 0.154426 Eh
Thermal correction to Enthalpy 0.155370 Eh
Thermal correction to Gibbs Free Energy 0.104223 Eh
Sum of electronic and zero-point Energies -918.988553 Eh
Sum of electronic and thermal Energies -918.977402 Eh
Sum of electronic and thermal Enthalpies -918.976458 Eh
Sum of electronic and thermal Free Energies -919.027605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9113 -3.0623 -0.0007 4.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4808 -74.0353 -63.0069 -0.2547 -0.0462 -0.0082

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