GENERAL INFO

Title: ch3ph2_ch3_aupme3ch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66944
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H17AuP2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1019.35534029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5727 -0.7632 -1.3580 8.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0582 -87.6105 -108.0867 9.4882 -6.6401 -2.9375

JOB |

Energies

Energy Value Units
SCF Done: -1019.35534029 Eh
Zero-point correction 0.202414 Eh
Thermal correction to Energy 0.217241 Eh
Thermal correction to Enthalpy 0.218185 Eh
Thermal correction to Gibbs Free Energy 0.159327 Eh
Sum of electronic and zero-point Energies -1019.152926 Eh
Sum of electronic and thermal Energies -1019.138099 Eh
Sum of electronic and thermal Enthalpies -1019.137155 Eh
Sum of electronic and thermal Free Energies -1019.196013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5727 -0.7632 -1.3580 8.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0582 -87.6105 -108.0866 9.4882 -6.6401 -2.9375

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