GENERAL INFO

Title: B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54337
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C44H52F6IN2O12PRh2
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: 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: -3893.84611038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0393 11.7720 5.1358 19.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-516.0322 -374.6725 -406.5303 6.9273 43.6845 5.9959

JOB |

Energies

Energy Value Units
SCF Done: -3893.84611038 Eh
Zero-point correction 0.929401 Eh
Thermal correction to Energy 0.999602 Eh
Thermal correction to Enthalpy 1.000546 Eh
Thermal correction to Gibbs Free Energy 0.824745 Eh
Sum of electronic and zero-point Energies -3892.916709 Eh
Sum of electronic and thermal Energies -3892.846508 Eh
Sum of electronic and thermal Enthalpies -3892.845564 Eh
Sum of electronic and thermal Free Energies -3893.021366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0393 11.7720 5.1358 19.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-516.0324 -374.6725 -406.5302 6.9273 43.6845 5.9959

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