GENERAL INFO

Title: C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54333
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C44H52F6IO12PRh2
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: -3784.32631013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2978 15.1467 1.1366 18.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.0774 -358.1637 -427.1622 -59.5718 -33.2934 -18.3260

JOB |

Energies

Energy Value Units
SCF Done: -3784.32631013 Eh
Zero-point correction 0.920555 Eh
Thermal correction to Energy 0.988340 Eh
Thermal correction to Enthalpy 0.989284 Eh
Thermal correction to Gibbs Free Energy 0.820392 Eh
Sum of electronic and zero-point Energies -3783.405755 Eh
Sum of electronic and thermal Energies -3783.337970 Eh
Sum of electronic and thermal Enthalpies -3783.337026 Eh
Sum of electronic and thermal Free Energies -3783.505918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2978 15.1467 1.1366 18.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.0774 -358.1637 -427.1622 -59.5718 -33.2933 -18.3261

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