GENERAL INFO

Title: /Rh2(OAc)4_system 1_Ph-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315457
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C11H10N2O2
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: -685.112669755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6016 -2.4184 0.0001 2.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4322 -77.0315 -88.3925 11.6536 -0.0008 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -685.112669755 Eh
Zero-point correction 0.191922 Eh
Thermal correction to Energy 0.206003 Eh
Thermal correction to Enthalpy 0.206947 Eh
Thermal correction to Gibbs Free Energy 0.148753 Eh
Sum of electronic and zero-point Energies -684.920748 Eh
Sum of electronic and thermal Energies -684.906667 Eh
Sum of electronic and thermal Enthalpies -684.905723 Eh
Sum of electronic and thermal Free Energies -684.963916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6016 -2.4184 0.0001 2.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4322 -77.0315 -88.3925 11.6535 -0.0008 -0.0009

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