GENERAL INFO

Title: 9b-TS6-7b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C23H33AuOP
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: -1448.57820904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.7424 -4.9721 6.6043 21.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0965 -162.5334 -114.3293 -13.1761 29.4351 -3.5954

JOB |

Energies

Energy Value Units
SCF Done: -1448.57820904 Eh
Zero-point correction 0.508809 Eh
Thermal correction to Energy 0.536895 Eh
Thermal correction to Enthalpy 0.537839 Eh
Thermal correction to Gibbs Free Energy 0.449997 Eh
Sum of electronic and zero-point Energies -1448.069400 Eh
Sum of electronic and thermal Energies -1448.041314 Eh
Sum of electronic and thermal Enthalpies -1448.040370 Eh
Sum of electronic and thermal Free Energies -1448.128212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.7424 -4.9721 6.6042 21.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0964 -162.5334 -114.3292 -13.1762 29.4351 -3.5954

JOB |

Energies

Energy Value Units
SCF Done: -1448.57804943 Eh
Zero-point correction 0.508804 Eh
Thermal correction to Energy 0.536860 Eh
Thermal correction to Enthalpy 0.537804 Eh
Thermal correction to Gibbs Free Energy 0.450121 Eh
Sum of electronic and zero-point Energies -1448.069246 Eh
Sum of electronic and thermal Energies -1448.041190 Eh
Sum of electronic and thermal Enthalpies -1448.040246 Eh
Sum of electronic and thermal Free Energies -1448.127928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3110 -4.9462 6.7106 21.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1104 -162.9648 -115.8182 -13.8117 29.0137 -3.9601

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