GENERAL INFO

Title: 000050544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32810
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: -2833.47261800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0933 -1.3347 -0.0002 2.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8702 -134.1368 -138.1617 -8.1403 -0.0018 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2833.47261130 Eh
Zero-point correction 0.112795 Eh
Thermal correction to Energy 0.128228 Eh
Thermal correction to Enthalpy 0.129173 Eh
Thermal correction to Gibbs Free Energy 0.068385 Eh
Sum of electronic and zero-point Energies -2833.359816 Eh
Sum of electronic and thermal Energies -2833.344383 Eh
Sum of electronic and thermal Enthalpies -2833.343439 Eh
Sum of electronic and thermal Free Energies -2833.404227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9601 -1.5235 0.0002 2.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4557 -131.9544 -138.1625 8.1868 -0.0018 -0.0015

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