GENERAL INFO

Title: 000184109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 O 1
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: -2833.47503189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2960 -1.5580 0.0003 1.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0581 -131.9710 -138.1542 0.2596 -0.0002 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2833.47503078 Eh
Zero-point correction 0.112649 Eh
Thermal correction to Energy 0.128076 Eh
Thermal correction to Enthalpy 0.129020 Eh
Thermal correction to Gibbs Free Energy 0.068225 Eh
Sum of electronic and zero-point Energies -2833.362382 Eh
Sum of electronic and thermal Energies -2833.346955 Eh
Sum of electronic and thermal Enthalpies -2833.346011 Eh
Sum of electronic and thermal Free Energies -2833.406806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2861 -1.5599 0.0003 1.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0959 -131.1438 -138.1542 0.1247 -0.0001 -0.0012

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