GENERAL INFO

Title: A-TSInt7a-8a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C79H70F15AuN2O3PS
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 294.150 294.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -5760.94425609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6359 34.6678 24.4864 43.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-568.1124 -314.4202 -397.3880 -88.9191 -36.0602 152.5180

JOB |

Energies

Energy Value Units
SCF Done: -5760.94425609 Eh
Zero-point correction 1.313264 Eh
Thermal correction to Energy 1.399647 Eh
Thermal correction to Enthalpy 1.400579 Eh
Thermal correction to Gibbs Free Energy 1.190197 Eh
Sum of electronic and zero-point Energies -5759.630992 Eh
Sum of electronic and thermal Energies -5759.544609 Eh
Sum of electronic and thermal Enthalpies -5759.543678 Eh
Sum of electronic and thermal Free Energies -5759.754059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6359 34.6678 24.4863 43.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-568.1124 -314.4199 -397.3887 -88.9189 -36.0600 152.5174

JOB |

Energies

Energy Value Units
SCF Done: -5760.94412597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5187 35.3144 24.7169 43.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-568.8793 -301.7428 -394.3685 -88.4885 -35.3322 160.1692

JOB |

Energies

Energy Value Units
SCF Done: -5760.94412597 Eh
Zero-point correction 1.313260 Eh
Thermal correction to Energy 1.399638 Eh
Thermal correction to Enthalpy 1.400569 Eh
Thermal correction to Gibbs Free Energy 1.190138 Eh
Sum of electronic and zero-point Energies -5759.630865 Eh
Sum of electronic and thermal Energies -5759.544488 Eh
Sum of electronic and thermal Enthalpies -5759.543557 Eh
Sum of electronic and thermal Free Energies -5759.753988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5187 35.3145 24.7169 43.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-568.8793 -301.7420 -394.3685 -88.4889 -35.3322 160.1693

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