GENERAL INFO

Title: 000032616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -3366.29523125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8035 1.6784 0.1278 7.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0282 -167.7199 -157.6046 -4.4660 0.3500 0.0839

JOB |

Energies

Energy Value Units
SCF Done: -3366.29520302 Eh
Zero-point correction 0.215900 Eh
Thermal correction to Energy 0.238907 Eh
Thermal correction to Enthalpy 0.239851 Eh
Thermal correction to Gibbs Free Energy 0.157562 Eh
Sum of electronic and zero-point Energies -3366.079303 Eh
Sum of electronic and thermal Energies -3366.056296 Eh
Sum of electronic and thermal Enthalpies -3366.055352 Eh
Sum of electronic and thermal Free Energies -3366.137641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7168 -1.9946 -0.1563 7.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1373 -166.6667 -157.6064 7.2148 -0.2503 0.0925

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