GENERAL INFO

Title: /GeomOpt_wB97XD M23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C44H56Cl4N4Ru2
Calculation type: Single point Minimum
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: -3959.27139621 Eh
Zero-point correction 0.911347 Eh
Thermal correction to Energy 0.973582 Eh
Thermal correction to Enthalpy 0.974526 Eh
Thermal correction to Gibbs Free Energy 0.805730 Eh
Sum of electronic and zero-point Energies -3958.360049 Eh
Sum of electronic and thermal Energies -3958.297814 Eh
Sum of electronic and thermal Enthalpies -3958.296870 Eh
Sum of electronic and thermal Free Energies -3958.465666 Eh

Spin

S^2

S**2 before annihilation = 2.0130

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 0.8624 -0.1229 0.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.4923 -321.4121 -331.9817 -0.4700 -26.1696 13.9537

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