GENERAL INFO

Title: 000032637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 6 N 4
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: -3365.10158521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2676 0.0764 -0.7997 7.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7438 -166.7880 -155.5090 -0.0747 0.5160 -0.8934

JOB |

Energies

Energy Value Units
SCF Done: -3365.10160153 Eh
Zero-point correction 0.196742 Eh
Thermal correction to Energy 0.217174 Eh
Thermal correction to Enthalpy 0.218118 Eh
Thermal correction to Gibbs Free Energy 0.143758 Eh
Sum of electronic and zero-point Energies -3364.904859 Eh
Sum of electronic and thermal Energies -3364.884427 Eh
Sum of electronic and thermal Enthalpies -3364.883483 Eh
Sum of electronic and thermal Free Energies -3364.957844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2959 -0.0811 -0.4759 7.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6988 -166.8539 -155.4261 0.3151 0.8330 -0.0351

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