GENERAL INFO

Title: 9bb-TS2-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27673
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: -1564.28525496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3318 6.6857 -0.6623 21.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2130 -126.9386 -127.1631 33.3330 -12.9724 -44.6539

JOB |

Energies

Energy Value Units
SCF Done: -1564.28525496 Eh
Zero-point correction 0.561483 Eh
Thermal correction to Energy 0.594837 Eh
Thermal correction to Enthalpy 0.595781 Eh
Thermal correction to Gibbs Free Energy 0.494771 Eh
Sum of electronic and zero-point Energies -1563.723772 Eh
Sum of electronic and thermal Energies -1563.690418 Eh
Sum of electronic and thermal Enthalpies -1563.689474 Eh
Sum of electronic and thermal Free Energies -1563.790484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3318 6.6857 -0.6624 21.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2129 -126.9386 -127.1631 33.3329 -12.9725 -44.6540

JOB |

Energies

Energy Value Units
SCF Done: -1564.28466804 Eh
Zero-point correction 0.561494 Eh
Thermal correction to Energy 0.594891 Eh
Thermal correction to Enthalpy 0.595835 Eh
Thermal correction to Gibbs Free Energy 0.494485 Eh
Sum of electronic and zero-point Energies -1563.723174 Eh
Sum of electronic and thermal Energies -1563.689777 Eh
Sum of electronic and thermal Enthalpies -1563.688833 Eh
Sum of electronic and thermal Free Energies -1563.790183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.0413 6.1353 -0.2461 20.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1227 -127.3528 -128.6236 30.8725 -10.1367 -43.2351

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