GENERAL INFO

Title: /ru_ch4/quartet ru-cpcm_chcl3-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216713
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 Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -6201.64849183 Eh

Spin

S^2

S**2 before annihilation = 3.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1378 -0.1377 -2.5265 4.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3420 -264.6583 -264.8428 -0.2355 10.0577 -0.2993

JOB |

Energies

Energy Value Units
SCF Done: -6201.64849183 Eh
Zero-point correction 0.501698 Eh
Thermal correction to Energy 0.545105 Eh
Thermal correction to Enthalpy 0.546049 Eh
Thermal correction to Gibbs Free Energy 0.422613 Eh
Sum of electronic and zero-point Energies -6201.146794 Eh
Sum of electronic and thermal Energies -6201.103387 Eh
Sum of electronic and thermal Enthalpies -6201.102443 Eh
Sum of electronic and thermal Free Energies -6201.225878 Eh

Spin

S^2

S**2 before annihilation = 3.7683

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1378 -0.1377 -2.5265 4.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3420 -264.6583 -264.8428 -0.2355 10.0577 -0.2993

JOB |

Energies

Energy Value Units
SCF Done: -6201.64849183 Eh

Energy Value Units
HF -6201.6484918 Eh

Spin

S^2

S**2 before annihilation = 3.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1378 -0.1377 -2.5265 4.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3420 -264.6583 -264.8428 -0.2355 10.0577 -0.2993

JOB |

Energies

Energy Value Units
SCF Done: -6204.38153397 Eh

Energy Value Units
HF -6204.381534 Eh

Spin

S^2

S**2 before annihilation = 3.7685

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1016 -0.1396 -2.4393 4.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7908 -266.7273 -264.7601 -0.2283 10.2436 -0.2140

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