GENERAL INFO

Title: 000042839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29637
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: -2833.47555607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0884 -0.6423 0.0000 1.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0341 -137.7819 -138.1212 -0.5019 -0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2833.47555603 Eh
Zero-point correction 0.112611 Eh
Thermal correction to Energy 0.128100 Eh
Thermal correction to Enthalpy 0.129044 Eh
Thermal correction to Gibbs Free Energy 0.068004 Eh
Sum of electronic and zero-point Energies -2833.362945 Eh
Sum of electronic and thermal Energies -2833.347456 Eh
Sum of electronic and thermal Enthalpies -2833.346512 Eh
Sum of electronic and thermal Free Energies -2833.407552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0882 0.6426 0.0000 1.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9439 -137.5604 -138.1212 -0.2885 0.0007 0.0004

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