GENERAL INFO

Title: /Rh2(OAc)4_system 13_cyclodiene_sol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315433
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C6H8
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: -233.427853728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5058 -0.0000 0.0000 0.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9035 -34.2239 -38.5976 -0.0000 0.0000 0.4440

JOB |

Energies

Energy Value Units
SCF Done: -233.427853728 Eh
Zero-point correction 0.122681 Eh
Thermal correction to Energy 0.127859 Eh
Thermal correction to Enthalpy 0.128803 Eh
Thermal correction to Gibbs Free Energy 0.094430 Eh
Sum of electronic and zero-point Energies -233.305173 Eh
Sum of electronic and thermal Energies -233.299995 Eh
Sum of electronic and thermal Enthalpies -233.299051 Eh
Sum of electronic and thermal Free Energies -233.333424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5058 -0.0000 0.0000 0.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9035 -34.2239 -38.5976 -0.0000 0.0000 0.4440

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