GENERAL INFO

Title: 9bb-TS1b-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27677
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: -1564.24861425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5123 0.5622 5.7596 15.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0484 -159.7593 -130.0900 0.6826 17.7896 -29.3155

JOB |

Energies

Energy Value Units
SCF Done: -1564.24861425 Eh
Zero-point correction 0.559105 Eh
Thermal correction to Energy 0.593413 Eh
Thermal correction to Enthalpy 0.594357 Eh
Thermal correction to Gibbs Free Energy 0.490345 Eh
Sum of electronic and zero-point Energies -1563.689509 Eh
Sum of electronic and thermal Energies -1563.655202 Eh
Sum of electronic and thermal Enthalpies -1563.654257 Eh
Sum of electronic and thermal Free Energies -1563.758269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5123 0.5622 5.7596 15.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0484 -159.7591 -130.0899 0.6826 17.7896 -29.3155

JOB |

Energies

Energy Value Units
SCF Done: -1564.24880489 Eh
Zero-point correction 0.559152 Eh
Thermal correction to Energy 0.593556 Eh
Thermal correction to Enthalpy 0.594501 Eh
Thermal correction to Gibbs Free Energy 0.490435 Eh
Sum of electronic and zero-point Energies -1563.689653 Eh
Sum of electronic and thermal Energies -1563.655249 Eh
Sum of electronic and thermal Enthalpies -1563.654304 Eh
Sum of electronic and thermal Free Energies -1563.758370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6811 -0.2924 7.1883 16.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5842 -162.8657 -132.8874 -2.6640 22.5645 -26.7377

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