GENERAL INFO

Title: /rh rh_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216746
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3N3O13Rh
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 5

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: -6292.40671772 Eh

Spin

S^2

S**2 before annihilation = 6.0635

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6407 -0.2195 -6.8498 11.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7387 -262.9563 -273.8934 -0.7171 -1.4215 -0.7214

JOB |

Energies

Energy Value Units
SCF Done: -6292.40671772 Eh
Zero-point correction 0.504225 Eh
Thermal correction to Energy 0.549164 Eh
Thermal correction to Enthalpy 0.550108 Eh
Thermal correction to Gibbs Free Energy 0.422582 Eh
Sum of electronic and zero-point Energies -6291.902493 Eh
Sum of electronic and thermal Energies -6291.857553 Eh
Sum of electronic and thermal Enthalpies -6291.856609 Eh
Sum of electronic and thermal Free Energies -6291.984136 Eh

Spin

S^2

S**2 before annihilation = 6.0635

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6407 -0.2196 -6.8498 11.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7387 -262.9563 -273.8934 -0.7171 -1.4215 -0.7214

JOB |

Energies

Energy Value Units
SCF Done: -6292.40671772 Eh

Energy Value Units
HF -6292.4067177 Eh

Spin

S^2

S**2 before annihilation = 6.0635

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6407 -0.2195 -6.8498 11.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7387 -262.9563 -273.8934 -0.7171 -1.4216 -0.7214

JOB |

Energies

Energy Value Units
SCF Done: -6295.23823291 Eh

Energy Value Units
HF -6295.2382329 Eh

Spin

S^2

S**2 before annihilation = 6.0640

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9504 -0.2170 -6.8630 11.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4534 -263.9522 -274.1073 -0.7205 -1.6775 -0.6982

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