GENERAL INFO

Title: TS2_SM8_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87725
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H25AuOP
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1176.96842457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7674 1.3486 -0.2426 4.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8852 -128.3444 -66.6470 2.2351 12.5677 10.2397

JOB |

Energies

Energy Value Units
SCF Done: -1176.96842457 Eh
Zero-point correction 0.370385 Eh
Thermal correction to Energy 0.395155 Eh
Thermal correction to Enthalpy 0.396099 Eh
Thermal correction to Gibbs Free Energy 0.311324 Eh
Sum of electronic and zero-point Energies -1176.598039 Eh
Sum of electronic and thermal Energies -1176.573270 Eh
Sum of electronic and thermal Enthalpies -1176.572326 Eh
Sum of electronic and thermal Free Energies -1176.657101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7674 1.3486 -0.2426 4.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8852 -128.3444 -66.6470 2.2351 12.5677 10.2397

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