GENERAL INFO

Title: /Rh2(OAc)4_system Rh2(OAc)4_sol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315432
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C8H12O8Rh2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1133.16830579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1285 -112.1292 -139.2530 0.0000 0.0057 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1133.16830579 Eh
Zero-point correction 0.211161 Eh
Thermal correction to Energy 0.232729 Eh
Thermal correction to Enthalpy 0.233673 Eh
Thermal correction to Gibbs Free Energy 0.157681 Eh
Sum of electronic and zero-point Energies -1132.957145 Eh
Sum of electronic and thermal Energies -1132.935577 Eh
Sum of electronic and thermal Enthalpies -1132.934633 Eh
Sum of electronic and thermal Free Energies -1133.010624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1285 -112.1292 -139.2530 0.0000 0.0057 0.0043

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