GENERAL INFO

Title: 000239716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H3Cl5N2O5
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: -3243.21874856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0296 2.7383 0.0011 5.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1863 -188.3917 -166.1795 4.5427 -0.0051 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -3243.21874045 Eh
Zero-point correction 0.135156 Eh
Thermal correction to Energy 0.156537 Eh
Thermal correction to Enthalpy 0.157481 Eh
Thermal correction to Gibbs Free Energy 0.080677 Eh
Sum of electronic and zero-point Energies -3243.083584 Eh
Sum of electronic and thermal Energies -3243.062203 Eh
Sum of electronic and thermal Enthalpies -3243.061259 Eh
Sum of electronic and thermal Free Energies -3243.138063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0911 -0.0002 -2.6224 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1581 -166.1804 -188.6737 -0.0109 -2.7755 -0.0167

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