GENERAL INFO

Title: C_A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54334
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C44H52IO12Rh2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -2843.56166361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8081 -1.1278 5.2748 11.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3766 -302.5421 -363.2241 24.3259 -5.9501 9.1882

JOB |

Energies

Energy Value Units
SCF Done: -2843.56166361 Eh
Zero-point correction 0.899687 Eh
Thermal correction to Energy 0.959668 Eh
Thermal correction to Enthalpy 0.960613 Eh
Thermal correction to Gibbs Free Energy 0.808135 Eh
Sum of electronic and zero-point Energies -2842.661977 Eh
Sum of electronic and thermal Energies -2842.601995 Eh
Sum of electronic and thermal Enthalpies -2842.601051 Eh
Sum of electronic and thermal Free Energies -2842.753529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8081 -1.1278 5.2748 11.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3766 -302.5421 -363.2240 24.3259 -5.9501 9.1882

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