GENERAL INFO

Title: P4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64781
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H23AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1100.67569260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 -1.6352 -0.7602 2.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7760 -109.0125 -73.0916 1.9507 -9.4078 -4.1327

JOB |

Energies

Energy Value Units
SCF Done: -1100.67569260 Eh
Zero-point correction 0.338667 Eh
Thermal correction to Energy 0.360190 Eh
Thermal correction to Enthalpy 0.361134 Eh
Thermal correction to Gibbs Free Energy 0.285730 Eh
Sum of electronic and zero-point Energies -1100.337026 Eh
Sum of electronic and thermal Energies -1100.315502 Eh
Sum of electronic and thermal Enthalpies -1100.314558 Eh
Sum of electronic and thermal Free Energies -1100.389963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 -1.6352 -0.7602 2.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7761 -109.0126 -73.0915 1.9507 -9.4078 -4.1327

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