GENERAL INFO

Title: D₂
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54321
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: -3420.51133402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5971 7.2778 -7.5639 19.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.5731 -400.0272 -394.2478 3.1176 14.3521 6.7082

JOB |

Energies

Energy Value Units
SCF Done: -3420.51133402 Eh
Zero-point correction 1.108333 Eh
Thermal correction to Energy 1.180683 Eh
Thermal correction to Enthalpy 1.181627 Eh
Thermal correction to Gibbs Free Energy 1.001502 Eh
Sum of electronic and zero-point Energies -3419.403001 Eh
Sum of electronic and thermal Energies -3419.330651 Eh
Sum of electronic and thermal Enthalpies -3419.329707 Eh
Sum of electronic and thermal Free Energies -3419.509832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5971 7.2778 -7.5639 19.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.5731 -400.0271 -394.2477 3.1176 14.3520 6.7082

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