GENERAL INFO

Title: 9bb-TS1c-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27679
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: -1564.26061426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7383 -1.8192 2.9515 10.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6396 -162.2680 -125.2695 -6.1358 8.2758 -21.6690

JOB |

Energies

Energy Value Units
SCF Done: -1564.26061426 Eh
Zero-point correction 0.558981 Eh
Thermal correction to Energy 0.593393 Eh
Thermal correction to Enthalpy 0.594337 Eh
Thermal correction to Gibbs Free Energy 0.490332 Eh
Sum of electronic and zero-point Energies -1563.701634 Eh
Sum of electronic and thermal Energies -1563.667222 Eh
Sum of electronic and thermal Enthalpies -1563.666278 Eh
Sum of electronic and thermal Free Energies -1563.770282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7383 -1.8192 2.9515 10.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6396 -162.2679 -125.2694 -6.1357 8.2758 -21.6691

JOB |

Energies

Energy Value Units
SCF Done: -1564.26056720 Eh
Zero-point correction 0.559040 Eh
Thermal correction to Energy 0.593424 Eh
Thermal correction to Enthalpy 0.594368 Eh
Thermal correction to Gibbs Free Energy 0.491076 Eh
Sum of electronic and zero-point Energies -1563.701527 Eh
Sum of electronic and thermal Energies -1563.667143 Eh
Sum of electronic and thermal Enthalpies -1563.666199 Eh
Sum of electronic and thermal Free Energies -1563.769491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7944 -1.9476 2.9898 10.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8060 -161.6258 -127.3566 -6.6738 8.8286 -21.5142

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