GENERAL INFO

Title: TSint3d-4d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C127H85F3AuN3O13P2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 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: -7549.57228846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3500 7.1560 -4.9556 12.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-761.8702 -795.2335 -842.7262 13.4348 -28.2928 -20.0962

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Energies

Energy Value Units
SCF Done: -7549.57228846 Eh
Zero-point correction 1.806080 Eh
Thermal correction to Energy 1.927472 Eh
Thermal correction to Enthalpy 1.928416 Eh
Thermal correction to Gibbs Free Energy 1.641506 Eh
Sum of electronic and zero-point Energies -7547.766208 Eh
Sum of electronic and thermal Energies -7547.644816 Eh
Sum of electronic and thermal Enthalpies -7547.643872 Eh
Sum of electronic and thermal Free Energies -7547.930783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3501 7.1560 -4.9556 12.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-761.8699 -795.2336 -842.7265 13.4352 -28.2925 -20.0962

JOB |

Energies

Energy Value Units
SCF Done: -7549.56825061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3463 9.4771 -7.2265 14.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.1761 -771.7668 -831.5302 5.9967 -22.6594 -40.4448

JOB |

Energies

Energy Value Units
SCF Done: -7549.56825061 Eh
Zero-point correction 1.806570 Eh
Thermal correction to Energy 1.927582 Eh
Thermal correction to Enthalpy 1.928526 Eh
Thermal correction to Gibbs Free Energy 1.642656 Eh
Sum of electronic and zero-point Energies -7547.761681 Eh
Sum of electronic and thermal Energies -7547.640669 Eh
Sum of electronic and thermal Enthalpies -7547.639725 Eh
Sum of electronic and thermal Free Energies -7547.925595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3461 9.4772 -7.2265 14.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.1757 -771.7662 -831.5297 5.9959 -22.6592 -40.4449

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