GENERAL INFO

Title: A-TSInt9a-10a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C67H69AuN2O3PS
Calculation type: Geometry optimization TS
Method(s): RBP86 - 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3805.34461251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4686 30.4556 -22.6381 39.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.3270 -202.9481 -312.4383 -34.1591 62.6649 -173.7937

JOB |

Energies

Energy Value Units
SCF Done: -3805.34461251 Eh
Zero-point correction 1.182633 Eh
Thermal correction to Energy 1.247381 Eh
Thermal correction to Enthalpy 1.248325 Eh
Thermal correction to Gibbs Free Energy 1.081870 Eh
Sum of electronic and zero-point Energies -3804.161979 Eh
Sum of electronic and thermal Energies -3804.097231 Eh
Sum of electronic and thermal Enthalpies -3804.096287 Eh
Sum of electronic and thermal Free Energies -3804.262743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4686 30.4556 -22.6381 39.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.3269 -202.9484 -312.4384 -34.1592 62.6649 -173.7938

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