GENERAL INFO

Title: A-TSInt7c-8c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59854
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] (calculation did not converge)

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: -5760.94216527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9914 33.4151 28.6868 44.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-553.0096 -338.3120 -358.4317 -106.1951 -54.8741 189.9047

JOB |

Energies

Energy Value Units
SCF Done: -5760.94216527 Eh
Zero-point correction 1.312538 Eh
Thermal correction to Energy 1.399310 Eh
Thermal correction to Enthalpy 1.400242 Eh
Thermal correction to Gibbs Free Energy 1.186714 Eh
Sum of electronic and zero-point Energies -5759.629628 Eh
Sum of electronic and thermal Energies -5759.542855 Eh
Sum of electronic and thermal Enthalpies -5759.541923 Eh
Sum of electronic and thermal Free Energies -5759.755451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9914 33.4151 28.6868 44.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-553.0096 -338.3120 -358.4315 -106.1951 -54.8742 189.9048

JOB |

Energies

Energy Value Units
SCF Done: -5760.94206541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0693 32.8847 28.5070 44.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-552.4999 -348.7977 -360.8074 -106.5316 -55.2523 183.6493

JOB |

Energies

Energy Value Units
SCF Done: -5760.94206541 Eh
Zero-point correction 1.312447 Eh
Thermal correction to Energy 1.399232 Eh
Thermal correction to Enthalpy 1.400164 Eh
Thermal correction to Gibbs Free Energy 1.186518 Eh
Sum of electronic and zero-point Energies -5759.629618 Eh
Sum of electronic and thermal Energies -5759.542833 Eh
Sum of electronic and thermal Enthalpies -5759.541902 Eh
Sum of electronic and thermal Free Energies -5759.755548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0693 32.8847 28.5070 44.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-552.5000 -348.7979 -360.8071 -106.5315 -55.2524 183.6494

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