GENERAL INFO

Title: C_1A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54326
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C55H64IO14Rh2
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: -3420.47648643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3259 -1.9701 7.8657 12.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.1337 -387.3351 -391.2136 -25.0805 -12.7485 -8.5046

JOB |

Energies

Energy Value Units
SCF Done: -3420.47648643 Eh
Zero-point correction 1.108414 Eh
Thermal correction to Energy 1.181619 Eh
Thermal correction to Enthalpy 1.182563 Eh
Thermal correction to Gibbs Free Energy 1.000928 Eh
Sum of electronic and zero-point Energies -3419.368073 Eh
Sum of electronic and thermal Energies -3419.294867 Eh
Sum of electronic and thermal Enthalpies -3419.293923 Eh
Sum of electronic and thermal Free Energies -3419.475558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3259 -1.9701 7.8657 12.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.1336 -387.3350 -391.2135 -25.0805 -12.7485 -8.5047

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