GENERAL INFO

Title: 000055116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34398
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: -2833.47321349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2681 2.9970 0.0001 3.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8177 -134.9896 -138.1241 2.3868 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2833.47320076 Eh
Zero-point correction 0.112812 Eh
Thermal correction to Energy 0.128324 Eh
Thermal correction to Enthalpy 0.129268 Eh
Thermal correction to Gibbs Free Energy 0.068258 Eh
Sum of electronic and zero-point Energies -2833.360389 Eh
Sum of electronic and thermal Energies -2833.344877 Eh
Sum of electronic and thermal Enthalpies -2833.343933 Eh
Sum of electronic and thermal Free Energies -2833.404943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3492 2.9887 0.0001 3.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9736 -133.8006 -138.1237 2.3370 -0.0003 0.0003

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