GENERAL INFO

Title: 000035584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 6 N 3 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: -3386.13104956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0891 0.4279 -0.0113 5.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6146 -169.7073 -155.3739 -0.5245 0.0042 0.0359

JOB |

Energies

Energy Value Units
SCF Done: -3386.13104554 Eh
Zero-point correction 0.202522 Eh
Thermal correction to Energy 0.223556 Eh
Thermal correction to Enthalpy 0.224500 Eh
Thermal correction to Gibbs Free Energy 0.149983 Eh
Sum of electronic and zero-point Energies -3385.928523 Eh
Sum of electronic and thermal Energies -3385.907489 Eh
Sum of electronic and thermal Enthalpies -3385.906545 Eh
Sum of electronic and thermal Free Energies -3385.981062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1011 0.2344 -0.0008 5.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2275 -169.7291 -155.3731 -1.8538 -0.0088 -0.0157

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