GENERAL INFO

Title: /GeomOpt_wB97XD M31_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C44H56Cl4N4Ru2
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3959.26639054 Eh
Zero-point correction 0.913009 Eh
Thermal correction to Energy 0.974708 Eh
Thermal correction to Enthalpy 0.975652 Eh
Thermal correction to Gibbs Free Energy 0.812279 Eh
Sum of electronic and zero-point Energies -3958.353382 Eh
Sum of electronic and thermal Energies -3958.291682 Eh
Sum of electronic and thermal Enthalpies -3958.290738 Eh
Sum of electronic and thermal Free Energies -3958.454111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2593 -2.4666 -0.3364 2.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.0147 -346.1858 -340.4977 5.3191 -34.8637 -8.8934

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