GENERAL INFO

Title: 24-TS1_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C18H27AuP
Calculation type: Geometry optimization TS
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1179.28834677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1523 35.6053 -30.3426 47.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6404 175.6860 70.9699 -42.3797 56.8541 -203.9035

JOB |

Energies

Energy Value Units
SCF Done: -1179.28834677 Eh
Zero-point correction 0.392172 Eh
Thermal correction to Energy 0.417047 Eh
Thermal correction to Enthalpy 0.417991 Eh
Thermal correction to Gibbs Free Energy 0.335187 Eh
Sum of electronic and zero-point Energies -1178.896175 Eh
Sum of electronic and thermal Energies -1178.871300 Eh
Sum of electronic and thermal Enthalpies -1178.870355 Eh
Sum of electronic and thermal Free Energies -1178.953159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1523 35.6053 -30.3426 47.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6404 175.6861 70.9699 -42.3797 56.8542 -203.9036

Report data Creative Commons License
This HTML file Creative Commons License