GENERAL INFO

Title: /rh rh_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216747
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 3

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: -6292.43466640 Eh

Spin

S^2

S**2 before annihilation = 2.0129

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6813 -0.1622 -5.6337 10.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5162 -263.0650 -273.1364 -0.6766 -0.1848 -0.6347

JOB |

Energies

Energy Value Units
SCF Done: -6292.43466640 Eh
Zero-point correction 0.506268 Eh
Thermal correction to Energy 0.550253 Eh
Thermal correction to Enthalpy 0.551197 Eh
Thermal correction to Gibbs Free Energy 0.427286 Eh
Sum of electronic and zero-point Energies -6291.928398 Eh
Sum of electronic and thermal Energies -6291.884413 Eh
Sum of electronic and thermal Enthalpies -6291.883469 Eh
Sum of electronic and thermal Free Energies -6292.007381 Eh

Spin

S^2

S**2 before annihilation = 2.0129

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6813 -0.1622 -5.6337 10.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5161 -263.0650 -273.1363 -0.6766 -0.1848 -0.6347

JOB |

Energies

Energy Value Units
SCF Done: -6292.43466640 Eh

Energy Value Units
HF -6292.4346664 Eh

Spin

S^2

S**2 before annihilation = 2.0129

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6813 -0.1622 -5.6337 10.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5162 -263.0650 -273.1363 -0.6766 -0.1848 -0.6347

JOB |

Energies

Energy Value Units
SCF Done: -6295.26743744 Eh

Energy Value Units
HF -6295.2674374 Eh

Spin

S^2

S**2 before annihilation = 2.0136

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9216 -0.1607 -5.6493 10.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3406 -264.3537 -273.0746 -0.7044 -0.5672 -0.5771

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