GENERAL INFO

Title: 000250236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14Cl6N6
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: -3933.46322891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1333 3.0826 0.0017 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3646 -246.7322 -244.7665 0.2982 -0.0007 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -3933.46321314 Eh
Zero-point correction 0.316315 Eh
Thermal correction to Energy 0.348693 Eh
Thermal correction to Enthalpy 0.349637 Eh
Thermal correction to Gibbs Free Energy 0.243850 Eh
Sum of electronic and zero-point Energies -3933.146898 Eh
Sum of electronic and thermal Energies -3933.114520 Eh
Sum of electronic and thermal Enthalpies -3933.113576 Eh
Sum of electronic and thermal Free Energies -3933.219363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1219 3.0825 0.0017 3.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3967 -246.8652 -244.7660 0.1834 -0.0009 0.0031

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