GENERAL INFO

Title: A-TSInt9c-10c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59852
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: -3805.34457877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5260 32.7119 -18.4397 39.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.1321 -181.9405 -337.5369 -52.8046 59.5657 -144.8903

JOB |

Energies

Energy Value Units
SCF Done: -3805.34457877 Eh
Zero-point correction 1.182941 Eh
Thermal correction to Energy 1.247443 Eh
Thermal correction to Enthalpy 1.248387 Eh
Thermal correction to Gibbs Free Energy 1.083513 Eh
Sum of electronic and zero-point Energies -3804.161638 Eh
Sum of electronic and thermal Energies -3804.097135 Eh
Sum of electronic and thermal Enthalpies -3804.096191 Eh
Sum of electronic and thermal Free Energies -3804.261065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5259 32.7119 -18.4397 39.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.1317 -181.9398 -337.5371 -52.8045 59.5658 -144.8904

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