GENERAL INFO

Title: TSint3a-4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60438
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: -7549.59595581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5623 5.0925 -12.7545 15.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-809.1113 -762.8896 -847.7251 10.7843 -3.0440 -49.0959

JOB |

Energies

Energy Value Units
SCF Done: -7549.59405082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5116 6.5447 -13.3061 15.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-809.0924 -746.9011 -846.5682 -1.0915 2.3936 -56.0131

JOB |

Energies

Energy Value Units
SCF Done: -7549.59405082 Eh
Zero-point correction 1.808585 Eh
Thermal correction to Energy 1.928504 Eh
Thermal correction to Enthalpy 1.929448 Eh
Thermal correction to Gibbs Free Energy 1.649099 Eh
Sum of electronic and zero-point Energies -7547.785465 Eh
Sum of electronic and thermal Energies -7547.665547 Eh
Sum of electronic and thermal Enthalpies -7547.664603 Eh
Sum of electronic and thermal Free Energies -7547.944951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5117 6.5447 -13.3061 15.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-809.0928 -746.9021 -846.5693 -1.0910 2.3932 -56.0133

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