GENERAL INFO

Title: 000115810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89921
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: -919.089361910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7165 0.0189 -0.7942 1.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3855 -65.8623 -64.8036 6.0699 3.4951 2.8751

JOB |

Energies

Energy Value Units
SCF Done: -919.089361397 Eh
Zero-point correction 0.142403 Eh
Thermal correction to Energy 0.154331 Eh
Thermal correction to Enthalpy 0.155275 Eh
Thermal correction to Gibbs Free Energy 0.101766 Eh
Sum of electronic and zero-point Energies -918.946959 Eh
Sum of electronic and thermal Energies -918.935030 Eh
Sum of electronic and thermal Enthalpies -918.934086 Eh
Sum of electronic and thermal Free Energies -918.987596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6942 -0.0579 0.8389 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9075 -65.5586 -65.0611 -5.9095 -4.2846 2.7223

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