GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ_C6H6 Ru10_9A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312010
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C32H48Cl2N2Ru
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2370.97017649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8185 -0.0295 -1.6618 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6720 -233.6485 -263.4017 1.9560 -3.0966 4.9309

JOB |

Energies

Energy Value Units
SCF Done: -2370.97017649 Eh
Zero-point correction 0.708028 Eh
Thermal correction to Energy 0.751859 Eh
Thermal correction to Enthalpy 0.752803 Eh
Thermal correction to Gibbs Free Energy 0.635409 Eh
Sum of electronic and zero-point Energies -2370.262148 Eh
Sum of electronic and thermal Energies -2370.218317 Eh
Sum of electronic and thermal Enthalpies -2370.217373 Eh
Sum of electronic and thermal Free Energies -2370.334768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8185 -0.0295 -1.6618 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6720 -233.6485 -263.4017 1.9560 -3.0966 4.9310

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