GENERAL INFO

Title: 000098075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -801.359476095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3594 -3.0447 2.3600 5.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4967 -47.3550 -44.7054 1.9694 -1.2147 -2.0534

JOB |

Energies

Energy Value Units
SCF Done: -801.359504332 Eh
Zero-point correction 0.062085 Eh
Thermal correction to Energy 0.068205 Eh
Thermal correction to Enthalpy 0.069149 Eh
Thermal correction to Gibbs Free Energy 0.031026 Eh
Sum of electronic and zero-point Energies -801.297420 Eh
Sum of electronic and thermal Energies -801.291299 Eh
Sum of electronic and thermal Enthalpies -801.290355 Eh
Sum of electronic and thermal Free Energies -801.328478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6782 3.8465 2.0386 5.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9918 -45.7839 -45.2133 -0.4458 -0.7767 2.8404

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