GENERAL INFO

Title: C2A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54323
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: -3420.46910465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9280 1.0381 -4.8867 11.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.7340 -401.9605 -394.2447 30.5151 8.9385 1.9282

JOB |

Energies

Energy Value Units
SCF Done: -3420.46910464 Eh
Zero-point correction 1.107684 Eh
Thermal correction to Energy 1.181536 Eh
Thermal correction to Enthalpy 1.182480 Eh
Thermal correction to Gibbs Free Energy 0.996996 Eh
Sum of electronic and zero-point Energies -3419.361420 Eh
Sum of electronic and thermal Energies -3419.287569 Eh
Sum of electronic and thermal Enthalpies -3419.286625 Eh
Sum of electronic and thermal Free Energies -3419.472109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9280 1.0381 -4.8867 11.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.7339 -401.9605 -394.2447 30.5151 8.9385 1.9282

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