GENERAL INFO

Title: A-TSInt3c-4c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C49H64AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 298.150 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2588.11487228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5679 34.7081 28.3606 45.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3196 -38.8514 -138.4183 47.9211 18.6409 198.2722

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Energies

Energy Value Units
SCF Done: -2588.11487228 Eh
Zero-point correction 0.996600 Eh
Thermal correction to Energy 1.053701 Eh
Thermal correction to Enthalpy 1.054645 Eh
Thermal correction to Gibbs Free Energy 0.906382 Eh
Sum of electronic and zero-point Energies -2587.118272 Eh
Sum of electronic and thermal Energies -2587.061172 Eh
Sum of electronic and thermal Enthalpies -2587.060227 Eh
Sum of electronic and thermal Free Energies -2587.208491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5679 34.7082 28.3606 45.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3190 -38.8500 -138.4183 47.9212 18.6408 198.2723

JOB |

Energies

Energy Value Units
SCF Done: -2588.11511082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5182 34.8469 28.3035 45.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2107 -36.2274 -138.9367 48.2389 17.4443 198.1920

JOB |

Energies

Energy Value Units
SCF Done: -2588.11511082 Eh
Zero-point correction 0.996165 Eh
Thermal correction to Energy 1.053472 Eh
Thermal correction to Enthalpy 1.054416 Eh
Thermal correction to Gibbs Free Energy 0.905470 Eh
Sum of electronic and zero-point Energies -2587.118946 Eh
Sum of electronic and thermal Energies -2587.061639 Eh
Sum of electronic and thermal Enthalpies -2587.060695 Eh
Sum of electronic and thermal Free Energies -2587.209641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5182 34.8469 28.3035 45.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2109 -36.2277 -138.9367 48.2387 17.4442 198.1920

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