GENERAL INFO

Title: 000158033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -802.564099169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2338 2.3876 -1.0335 4.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6901 -48.6213 -46.7708 3.7994 1.8817 0.5127

JOB |

Energies

Energy Value Units
SCF Done: -802.564093401 Eh
Zero-point correction 0.082734 Eh
Thermal correction to Energy 0.090653 Eh
Thermal correction to Enthalpy 0.091597 Eh
Thermal correction to Gibbs Free Energy 0.048902 Eh
Sum of electronic and zero-point Energies -802.481359 Eh
Sum of electronic and thermal Energies -802.473440 Eh
Sum of electronic and thermal Enthalpies -802.472496 Eh
Sum of electronic and thermal Free Energies -802.515191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0285 -2.7309 0.7718 4.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6788 -48.4144 -46.4862 -4.2463 -1.5056 0.2481

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