GENERAL INFO

Title: TSint1b-2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C127H85F3AuN3O13P2S
Calculation type: Geometry optimization Minimum
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

Frozen section

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: -7549.57438356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2853 -2.0688 -6.7631 11.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-789.6593 -857.8283 -798.6367 28.7927 -2.9409 -28.0728

JOB |

Energies

Energy Value Units
SCF Done: -7549.57543627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9896 -2.3413 -6.2369 12.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-788.4540 -859.6104 -803.9285 31.8601 -4.2204 -24.2578

JOB |

Energies

Energy Value Units
SCF Done: -7549.57543627 Eh
Zero-point correction 1.808126 Eh
Thermal correction to Energy 1.928493 Eh
Thermal correction to Enthalpy 1.929437 Eh
Thermal correction to Gibbs Free Energy 1.647009 Eh
Sum of electronic and zero-point Energies -7547.767311 Eh
Sum of electronic and thermal Energies -7547.646943 Eh
Sum of electronic and thermal Enthalpies -7547.645999 Eh
Sum of electronic and thermal Free Energies -7547.928427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9896 -2.3413 -6.2369 12.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-788.4538 -859.6103 -803.9282 31.8597 -4.2205 -24.2580

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