GENERAL INFO

Title: /GeomOpt_wB97XD M31_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197248
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: -3959.26639139 Eh
Zero-point correction 0.912932 Eh
Thermal correction to Energy 0.973763 Eh
Thermal correction to Enthalpy 0.974707 Eh
Thermal correction to Gibbs Free Energy 0.813206 Eh
Sum of electronic and zero-point Energies -3958.353460 Eh
Sum of electronic and thermal Energies -3958.292629 Eh
Sum of electronic and thermal Enthalpies -3958.291684 Eh
Sum of electronic and thermal Free Energies -3958.453186 Eh

Spin

S^2

S**2 before annihilation = 2.0118

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3941 -2.7541 -0.5109 3.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.6137 -348.8056 -341.1901 3.7500 -33.1079 -6.9063

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