GENERAL INFO

Title: 000092954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59629
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: -919.097402576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0875 1.8901 2.2711 3.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3836 -70.6759 -66.2622 2.5587 3.0654 3.3562

JOB |

Energies

Energy Value Units
SCF Done: -919.097389164 Eh
Zero-point correction 0.143707 Eh
Thermal correction to Energy 0.155089 Eh
Thermal correction to Enthalpy 0.156034 Eh
Thermal correction to Gibbs Free Energy 0.104253 Eh
Sum of electronic and zero-point Energies -918.953682 Eh
Sum of electronic and thermal Energies -918.942300 Eh
Sum of electronic and thermal Enthalpies -918.941356 Eh
Sum of electronic and thermal Free Energies -918.993136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1162 -1.4076 2.5857 3.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5021 -72.0001 -64.9888 3.0209 -4.3492 -1.9037

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