GENERAL INFO

Title: 000042128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32021
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: -2833.47122024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4950 0.8552 0.0000 0.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5442 -132.1033 -138.1373 -2.3031 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2833.47122474 Eh
Zero-point correction 0.112707 Eh
Thermal correction to Energy 0.128143 Eh
Thermal correction to Enthalpy 0.129087 Eh
Thermal correction to Gibbs Free Energy 0.068169 Eh
Sum of electronic and zero-point Energies -2833.358518 Eh
Sum of electronic and thermal Energies -2833.343081 Eh
Sum of electronic and thermal Enthalpies -2833.342137 Eh
Sum of electronic and thermal Free Energies -2833.403056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5129 0.8448 0.0000 0.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5121 -132.0513 -138.1371 1.7832 -0.0004 -0.0002

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