GENERAL INFO

Title: TS3_PRC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54318
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C47H56O12Rh2
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: -2949.11552358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2223 -6.7383 -0.3680 7.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.5806 -353.9345 -381.1267 -4.0493 -19.3434 -4.2831

JOB |

Energies

Energy Value Units
SCF Done: -2949.11552358 Eh
Zero-point correction 0.961342 Eh
Thermal correction to Energy 1.022066 Eh
Thermal correction to Enthalpy 1.023010 Eh
Thermal correction to Gibbs Free Energy 0.869101 Eh
Sum of electronic and zero-point Energies -2948.154181 Eh
Sum of electronic and thermal Energies -2948.093458 Eh
Sum of electronic and thermal Enthalpies -2948.092513 Eh
Sum of electronic and thermal Free Energies -2948.246423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2223 -6.7382 -0.3680 7.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.5806 -353.9345 -381.1268 -4.0493 -19.3433 -4.2831

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