GENERAL INFO

Title: 9aa-TS1c-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H37AuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1564.25162270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2183 -0.9146 3.1192 14.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3293 -152.8944 -119.8949 -16.9983 31.7062 -29.3643

JOB |

Energies

Energy Value Units
SCF Done: -1564.25162270 Eh
Zero-point correction 0.558208 Eh
Thermal correction to Energy 0.593130 Eh
Thermal correction to Enthalpy 0.594074 Eh
Thermal correction to Gibbs Free Energy 0.487594 Eh
Sum of electronic and zero-point Energies -1563.693415 Eh
Sum of electronic and thermal Energies -1563.658492 Eh
Sum of electronic and thermal Enthalpies -1563.657548 Eh
Sum of electronic and thermal Free Energies -1563.764029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2184 -0.9146 3.1192 14.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3291 -152.8943 -119.8949 -16.9983 31.7062 -29.3643

JOB |

Energies

Energy Value Units
SCF Done: -1564.25159275 Eh
Zero-point correction 0.558560 Eh
Thermal correction to Energy 0.593323 Eh
Thermal correction to Enthalpy 0.594267 Eh
Thermal correction to Gibbs Free Energy 0.488111 Eh
Sum of electronic and zero-point Energies -1563.693033 Eh
Sum of electronic and thermal Energies -1563.658270 Eh
Sum of electronic and thermal Enthalpies -1563.657325 Eh
Sum of electronic and thermal Free Energies -1563.763481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0844 -0.2313 2.7773 14.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3736 -154.4620 -117.7753 -15.2298 31.9549 -29.2329

Report data Creative Commons License
This HTML file Creative Commons License