GENERAL INFO

Title: /ru_c6h12/quartet ru-cpcm_c6h12-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216676
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3N3O12Ru
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 4

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: -6201.63721468 Eh

Spin

S^2

S**2 before annihilation = 3.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8569 -0.2077 -2.3367 4.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6016 -264.9505 -265.7376 -0.4130 8.4085 -0.6915

JOB |

Energies

Energy Value Units
SCF Done: -6201.63721468 Eh
Zero-point correction 0.501817 Eh
Thermal correction to Energy 0.545230 Eh
Thermal correction to Enthalpy 0.546174 Eh
Thermal correction to Gibbs Free Energy 0.422611 Eh
Sum of electronic and zero-point Energies -6201.135398 Eh
Sum of electronic and thermal Energies -6201.091985 Eh
Sum of electronic and thermal Enthalpies -6201.091041 Eh
Sum of electronic and thermal Free Energies -6201.214603 Eh

Spin

S^2

S**2 before annihilation = 3.7683

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8569 -0.2077 -2.3367 4.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6016 -264.9505 -265.7376 -0.4130 8.4085 -0.6915

JOB |

Energies

Energy Value Units
SCF Done: -6201.63721468 Eh

Energy Value Units
HF -6201.6372147 Eh

Spin

S^2

S**2 before annihilation = 3.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8569 -0.2077 -2.3367 4.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6016 -264.9506 -265.7376 -0.4130 8.4084 -0.6915

JOB |

Energies

Energy Value Units
SCF Done: -6204.37031855 Eh

Energy Value Units
HF -6204.3703186 Eh

Spin

S^2

S**2 before annihilation = 3.7685

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8195 -0.2109 -2.2688 4.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5290 -266.7494 -265.7664 -0.3954 8.4588 -0.6470

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