GENERAL INFO

Title: RuIII
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216340
Program: Gaussian 16 ES64L-G16RevA.03
Author: Tanwar, Mayank
Formula: H64N6O23Ru
Calculation type: Geometry optimization Minimum
Method(s): UM06L
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 2

JOB |

Energies

Energy Value Units
SCF Done: -2192.76986036 Eh
Zero-point correction 0.816175 Eh
Thermal correction to Energy 0.893226 Eh
Thermal correction to Enthalpy 0.894170 Eh
Thermal correction to Gibbs Free Energy 0.704468 Eh
Sum of electronic and zero-point Energies -2191.953686 Eh
Sum of electronic and thermal Energies -2191.876634 Eh
Sum of electronic and thermal Enthalpies -2191.875690 Eh
Sum of electronic and thermal Free Energies -2192.065392 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
186.7627 225.5556 227.2462 370.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
2346.8593 3404.3445 3461.6057 2955.6779 2945.9022 3541.6442

JOB |

Energies

Energy Value Units
SCF Done: -2192.76986036 Eh
Zero-point correction 0.816175 Eh
Thermal correction to Energy 0.893226 Eh
Thermal correction to Enthalpy 0.894170 Eh
Thermal correction to Gibbs Free Energy 0.704468 Eh
Sum of electronic and zero-point Energies -2191.953686 Eh
Sum of electronic and thermal Energies -2191.876634 Eh
Sum of electronic and thermal Enthalpies -2191.875690 Eh
Sum of electronic and thermal Free Energies -2192.065392 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
186.7627 225.5556 227.2462 370.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
2346.8593 3404.3445 3461.6057 2955.6779 2945.9022 3541.6442

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