GENERAL INFO

Title: TS2_SM8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87726
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H25AuOP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 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: -1176.98367070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6409 1.0169 6.9709 7.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4575 -125.8862 -34.6480 0.6456 11.7652 5.3601

JOB |

Energies

Energy Value Units
SCF Done: -1176.97809694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5066 0.4078 1.6281 3.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7084 -126.4411 -47.0573 1.8322 5.2791 5.1005

JOB |

Energies

Energy Value Units
SCF Done: -1176.97809694 Eh
Zero-point correction 0.371949 Eh
Thermal correction to Energy 0.395920 Eh
Thermal correction to Enthalpy 0.396864 Eh
Thermal correction to Gibbs Free Energy 0.316596 Eh
Sum of electronic and zero-point Energies -1176.606148 Eh
Sum of electronic and thermal Energies -1176.582177 Eh
Sum of electronic and thermal Enthalpies -1176.581233 Eh
Sum of electronic and thermal Free Energies -1176.661500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5066 0.4078 1.6281 3.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7085 -126.4411 -47.0574 1.8322 5.2791 5.1005

Report data Creative Commons License
This HTML file Creative Commons License