GENERAL INFO

Title: /GeomOpt_wB97XD M28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C44H56Cl4N4Ru2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -3959.28171426 Eh

Spin

S^2

S**2 before annihilation = 2.0102

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7386 0.2021 -0.7300 1.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.3214 -337.9977 -357.9512 0.4551 -50.5682 -12.1605

JOB |

Energies

Energy Value Units
SCF Done: -3959.28171426 Eh
Zero-point correction 0.913170 Eh
Thermal correction to Energy 0.974940 Eh
Thermal correction to Enthalpy 0.975885 Eh
Thermal correction to Gibbs Free Energy 0.812163 Eh
Sum of electronic and zero-point Energies -3958.368545 Eh
Sum of electronic and thermal Energies -3958.306774 Eh
Sum of electronic and thermal Enthalpies -3958.305830 Eh
Sum of electronic and thermal Free Energies -3958.469551 Eh

Spin

S^2

S**2 before annihilation = 2.0102

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7386 0.2020 -0.7300 1.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.3214 -337.9980 -357.9512 0.4549 -50.5683 -12.1608

Report data Creative Commons License
This HTML file Creative Commons License