GENERAL INFO

Title: /ru_c6h12/doublet ruoh-c6h11-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216687
Program: Gaussian 16 ES64L-G16RevB.01
Author: Skjelstad, Bastian Bjerkem
Formula: C29H39Co3N3O13Ru
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -6512.56142979 Eh

Spin

S^2

S**2 before annihilation = 1.7675

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8678 -3.9283 -5.9527 9.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4709 -311.6844 -316.2660 18.1632 2.1391 0.9786

JOB |

Energies

Energy Value Units
SCF Done: -6512.56142979 Eh
Zero-point correction 0.672695 Eh
Thermal correction to Energy 0.725485 Eh
Thermal correction to Enthalpy 0.726430 Eh
Thermal correction to Gibbs Free Energy 0.584248 Eh
Sum of electronic and zero-point Energies -6511.888735 Eh
Sum of electronic and thermal Energies -6511.835944 Eh
Sum of electronic and thermal Enthalpies -6511.835000 Eh
Sum of electronic and thermal Free Energies -6511.977181 Eh

Spin

S^2

S**2 before annihilation = 1.7675

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8678 -3.9283 -5.9527 9.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4709 -311.6844 -316.2660 18.1632 2.1391 0.9786

JOB |

Energies

Energy Value Units
SCF Done: -6512.56142979 Eh

Energy Value Units
HF -6512.5614298 Eh

Spin

S^2

S**2 before annihilation = 1.7675

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8678 -3.9284 -5.9527 9.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4709 -311.6844 -316.2660 18.1632 2.1392 0.9786

JOB |

Energies

Energy Value Units
SCF Done: -6515.62610621 Eh

Energy Value Units
HF -6515.6261062 Eh

Spin

S^2

S**2 before annihilation = 1.7681

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9782 -3.9999 -5.9252 9.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7679 -312.8864 -317.0277 17.3726 1.7741 1.3976

Report data Creative Commons License
This HTML file Creative Commons License