GENERAL INFO

Title: /Rh2(s-dosp)4_system dosp_Rhcarbene_abbb_cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315424
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C55H58N4O18Rh2S4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -5515.68209050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3181 1.7600 3.3567 5.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.3334 -498.3420 -489.6797 49.7503 23.3182 -0.7076

JOB |

Energies

Energy Value Units
SCF Done: -5515.68209050 Eh
Zero-point correction 1.095831 Eh
Thermal correction to Energy 1.174443 Eh
Thermal correction to Enthalpy 1.175387 Eh
Thermal correction to Gibbs Free Energy 0.970634 Eh
Sum of electronic and zero-point Energies -5514.586259 Eh
Sum of electronic and thermal Energies -5514.507648 Eh
Sum of electronic and thermal Enthalpies -5514.506703 Eh
Sum of electronic and thermal Free Energies -5514.711456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3181 1.7601 3.3567 5.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.3334 -498.3421 -489.6798 49.7503 23.3182 -0.7075

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