GENERAL INFO

Title: F
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54320
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C23H24IO6
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: -1353.53985109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5393 -1.6056 2.0317 3.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4005 -165.7817 -162.7048 -4.4571 2.0893 -10.8266

JOB |

Energies

Energy Value Units
SCF Done: -1353.53985109 Eh
Zero-point correction 0.431584 Eh
Thermal correction to Energy 0.461638 Eh
Thermal correction to Enthalpy 0.462583 Eh
Thermal correction to Gibbs Free Energy 0.366808 Eh
Sum of electronic and zero-point Energies -1353.108267 Eh
Sum of electronic and thermal Energies -1353.078213 Eh
Sum of electronic and thermal Enthalpies -1353.077269 Eh
Sum of electronic and thermal Free Energies -1353.173043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5393 -1.6056 2.0316 3.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4006 -165.7816 -162.7048 -4.4570 2.0893 -10.8266

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