GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54317
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C47H56O12Rh2
Calculation type: Geometry optimization TS
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: -2949.11398176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4026 -8.5963 2.0667 9.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.1130 -349.5731 -375.5054 4.0456 -21.4638 1.2550

JOB |

Energies

Energy Value Units
SCF Done: -2949.11398176 Eh
Zero-point correction 0.961568 Eh
Thermal correction to Energy 1.021318 Eh
Thermal correction to Enthalpy 1.022262 Eh
Thermal correction to Gibbs Free Energy 0.870117 Eh
Sum of electronic and zero-point Energies -2948.152414 Eh
Sum of electronic and thermal Energies -2948.092663 Eh
Sum of electronic and thermal Enthalpies -2948.091719 Eh
Sum of electronic and thermal Free Energies -2948.243865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4026 -8.5963 2.0667 9.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.1130 -349.5731 -375.5055 4.0457 -21.4638 1.2550

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