GENERAL INFO

Title: E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54319
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C47H56O12Rh2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2949.12612003 Eh
Zero-point correction 0.961802 Eh
Thermal correction to Energy 1.022548 Eh
Thermal correction to Enthalpy 1.023492 Eh
Thermal correction to Gibbs Free Energy 0.869988 Eh
Sum of electronic and zero-point Energies -2948.164318 Eh
Sum of electronic and thermal Energies -2948.103572 Eh
Sum of electronic and thermal Enthalpies -2948.102628 Eh
Sum of electronic and thermal Free Energies -2948.256132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0457 -2.6470 1.2552 3.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.2819 -373.7740 -373.5195 -8.6899 10.9820 11.4745

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