GENERAL INFO

Title: B-TSInt5d-6d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C67H58F15AuN2O3PS
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: -5296.36957545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7156 35.4620 37.2507 52.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.1077 -278.7141 -138.8832 72.0697 102.6402 266.4253

JOB |

Energies

Energy Value Units
SCF Done: -5296.36957545 Eh
Zero-point correction 1.093616 Eh
Thermal correction to Energy 1.176772 Eh
Thermal correction to Enthalpy 1.177703 Eh
Thermal correction to Gibbs Free Energy 0.969996 Eh
Sum of electronic and zero-point Energies -5295.275959 Eh
Sum of electronic and thermal Energies -5295.192804 Eh
Sum of electronic and thermal Enthalpies -5295.191872 Eh
Sum of electronic and thermal Free Energies -5295.399579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7156 35.4620 37.2507 52.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.1079 -278.7140 -138.8833 72.0692 102.6397 266.4253

JOB |

Energies

Energy Value Units
SCF Done: -5296.36779372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3740 33.3905 37.6273 51.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.7546 -318.5889 -132.3204 53.3793 93.3039 252.7942

JOB |

Energies

Energy Value Units
SCF Done: -5296.36779372 Eh
Zero-point correction 1.093731 Eh
Thermal correction to Energy 1.176903 Eh
Thermal correction to Enthalpy 1.177835 Eh
Thermal correction to Gibbs Free Energy 0.969268 Eh
Sum of electronic and zero-point Energies -5295.274063 Eh
Sum of electronic and thermal Energies -5295.190891 Eh
Sum of electronic and thermal Enthalpies -5295.189959 Eh
Sum of electronic and thermal Free Energies -5295.398525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3739 33.3906 37.6274 51.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.7550 -318.5886 -132.3186 53.3786 93.3037 252.7953

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