GENERAL INFO

Title: 000035501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 6 N 6
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: -3278.12155324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5164 1.7705 0.0020 1.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8704 -139.4911 -133.4799 0.2305 -0.5581 0.2420

JOB |

Energies

Energy Value Units
SCF Done: -3278.12157385 Eh
Zero-point correction 0.061227 Eh
Thermal correction to Energy 0.078519 Eh
Thermal correction to Enthalpy 0.079463 Eh
Thermal correction to Gibbs Free Energy 0.010962 Eh
Sum of electronic and zero-point Energies -3278.060347 Eh
Sum of electronic and thermal Energies -3278.043055 Eh
Sum of electronic and thermal Enthalpies -3278.042111 Eh
Sum of electronic and thermal Free Energies -3278.110612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0142 1.5368 -0.1103 1.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8703 -138.5824 -133.4524 -2.7848 -0.0615 0.1272

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