GENERAL INFO

Title: A-TSInt5c-6c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59856
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: -5296.37378568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3026 35.9051 26.8568 45.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.3628 -231.2079 -319.8772 -94.3787 -44.8854 182.2718

JOB |

Energies

Energy Value Units
SCF Done: -5296.37378568 Eh
Zero-point correction 1.095256 Eh
Thermal correction to Energy 1.178143 Eh
Thermal correction to Enthalpy 1.179075 Eh
Thermal correction to Gibbs Free Energy 0.972196 Eh
Sum of electronic and zero-point Energies -5295.278529 Eh
Sum of electronic and thermal Energies -5295.195642 Eh
Sum of electronic and thermal Enthalpies -5295.194711 Eh
Sum of electronic and thermal Free Energies -5295.401590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3026 35.9051 26.8568 45.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.3629 -231.2081 -319.8770 -94.3788 -44.8855 182.2722

JOB |

Energies

Energy Value Units
SCF Done: -5296.37395116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2567 35.8473 26.9781 45.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.3842 -232.6084 -318.1265 -93.5758 -44.8905 183.5238

JOB |

Energies

Energy Value Units
SCF Done: -5296.37395116 Eh
Zero-point correction 1.095466 Eh
Thermal correction to Energy 1.178237 Eh
Thermal correction to Enthalpy 1.179169 Eh
Thermal correction to Gibbs Free Energy 0.974075 Eh
Sum of electronic and zero-point Energies -5295.278485 Eh
Sum of electronic and thermal Energies -5295.195714 Eh
Sum of electronic and thermal Enthalpies -5295.194782 Eh
Sum of electronic and thermal Free Energies -5295.399876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2567 35.8474 26.9782 45.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.3850 -232.6080 -318.1254 -93.5755 -44.8907 183.5253

Report data Creative Commons License
This HTML file Creative Commons License