GENERAL INFO

Title: 9ba-TS1a-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27682
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] (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: -1564.24784545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1326 -0.1238 -5.4862 15.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1357 -143.5603 -124.0596 12.7246 -0.1151 31.2442

JOB |

Energies

Energy Value Units
SCF Done: -1564.24784545 Eh
Zero-point correction 0.558781 Eh
Thermal correction to Energy 0.593295 Eh
Thermal correction to Enthalpy 0.594239 Eh
Thermal correction to Gibbs Free Energy 0.489985 Eh
Sum of electronic and zero-point Energies -1563.689064 Eh
Sum of electronic and thermal Energies -1563.654550 Eh
Sum of electronic and thermal Enthalpies -1563.653606 Eh
Sum of electronic and thermal Free Energies -1563.757861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1326 -0.1238 -5.4862 15.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1358 -143.5604 -124.0596 12.7248 -0.1151 31.2442

JOB |

Energies

Energy Value Units
SCF Done: -1564.24784951 Eh
Zero-point correction 0.558637 Eh
Thermal correction to Energy 0.593229 Eh
Thermal correction to Enthalpy 0.594174 Eh
Thermal correction to Gibbs Free Energy 0.489466 Eh
Sum of electronic and zero-point Energies -1563.689212 Eh
Sum of electronic and thermal Energies -1563.654620 Eh
Sum of electronic and thermal Enthalpies -1563.653676 Eh
Sum of electronic and thermal Free Energies -1563.758383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0422 -0.2417 -5.7985 15.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0284 -144.1886 -124.1082 12.0867 -1.3691 30.3866

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