GENERAL INFO

Title: TSint3b-4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60426
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: -7549.57916609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8902 0.3291 -6.0312 14.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.6193 -837.2307 -820.5822 21.2701 -26.4031 -4.6159

JOB |

Energies

Energy Value Units
SCF Done: -7549.57916609 Eh
Zero-point correction 1.807098 Eh
Thermal correction to Energy 1.927983 Eh
Thermal correction to Enthalpy 1.928927 Eh
Thermal correction to Gibbs Free Energy 1.643943 Eh
Sum of electronic and zero-point Energies -7547.772068 Eh
Sum of electronic and thermal Energies -7547.651183 Eh
Sum of electronic and thermal Enthalpies -7547.650239 Eh
Sum of electronic and thermal Free Energies -7547.935223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8902 0.3291 -6.0312 14.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.6189 -837.2307 -820.5820 21.2699 -26.4031 -4.6160

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