GENERAL INFO

Title: 000257705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3HClO3
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: -800.124836487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4130 -2.2154 -0.0019 4.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7926 -45.1978 -45.2099 -0.7177 0.0037 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -800.124826125 Eh
Zero-point correction 0.038169 Eh
Thermal correction to Energy 0.043910 Eh
Thermal correction to Enthalpy 0.044854 Eh
Thermal correction to Gibbs Free Energy 0.007868 Eh
Sum of electronic and zero-point Energies -800.086657 Eh
Sum of electronic and thermal Energies -800.080916 Eh
Sum of electronic and thermal Enthalpies -800.079972 Eh
Sum of electronic and thermal Free Energies -800.116958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2071 2.5047 0.0019 4.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5677 -44.7748 -45.2100 -0.6132 -0.0044 -0.0013

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