GENERAL INFO

Title: E3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C9H14AuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -828.618887273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3518 -0.1100 -0.0212 8.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7741 -87.0518 -92.8603 -6.0550 -0.1950 1.5579

JOB |

Energies

Energy Value Units
SCF Done: -828.618887273 Eh
Zero-point correction 0.204887 Eh
Thermal correction to Energy 0.218993 Eh
Thermal correction to Enthalpy 0.219938 Eh
Thermal correction to Gibbs Free Energy 0.161573 Eh
Sum of electronic and zero-point Energies -828.414001 Eh
Sum of electronic and thermal Energies -828.399894 Eh
Sum of electronic and thermal Enthalpies -828.398950 Eh
Sum of electronic and thermal Free Energies -828.457314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3518 -0.1100 -0.0212 8.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7741 -87.0518 -92.8603 -6.0550 -0.1950 1.5579

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