GENERAL INFO

Title: /GeomOpt_wB97XD M22_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C44H56Cl4N4Ru2
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -3959.23456260 Eh
Zero-point correction 0.912158 Eh
Thermal correction to Energy 0.973494 Eh
Thermal correction to Enthalpy 0.974438 Eh
Thermal correction to Gibbs Free Energy 0.812060 Eh
Sum of electronic and zero-point Energies -3958.322404 Eh
Sum of electronic and thermal Energies -3958.261068 Eh
Sum of electronic and thermal Enthalpies -3958.260124 Eh
Sum of electronic and thermal Free Energies -3958.422502 Eh

Spin

S^2

S**2 before annihilation = 2.0222

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2156 2.6454 2.2184 4.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.1515 -348.8418 -337.0537 -0.5630 -22.6880 -3.7810

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