GENERAL INFO

Title: TSint1a-2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C127H85F3AuN3O13P2S
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -7549.59059883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8190 -2.7086 -3.9020 12.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-758.8859 -863.7934 -826.7027 16.0329 -22.3902 1.1534

JOB |

Energies

Energy Value Units
SCF Done: -7549.59059884 Eh
Zero-point correction 1.807691 Eh
Thermal correction to Energy 1.928632 Eh
Thermal correction to Enthalpy 1.929576 Eh
Thermal correction to Gibbs Free Energy 1.643818 Eh
Sum of electronic and zero-point Energies -7547.782908 Eh
Sum of electronic and thermal Energies -7547.661967 Eh
Sum of electronic and thermal Enthalpies -7547.661023 Eh
Sum of electronic and thermal Free Energies -7547.946780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8190 -2.7085 -3.9020 12.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-758.8863 -863.7936 -826.7031 16.0326 -22.3903 1.1535

Report data Creative Commons License
This HTML file Creative Commons License