GENERAL INFO

Title: A1_Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C19H18AuP
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 IodoMethane
Eps= 6.865000
Eps(inf)= 2.365444

JOB |

Energies

Energy Value Units
SCF Done: -1212.11381497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3810 -0.5500 -0.0020 8.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8423 -132.9925 -130.9483 -6.6198 0.1322 0.2641

JOB |

Energies

Energy Value Units
SCF Done: -1212.11381497 Eh
Zero-point correction 0.311140 Eh
Thermal correction to Energy 0.331684 Eh
Thermal correction to Enthalpy 0.332628 Eh
Thermal correction to Gibbs Free Energy 0.257826 Eh
Sum of electronic and zero-point Energies -1211.802675 Eh
Sum of electronic and thermal Energies -1211.782131 Eh
Sum of electronic and thermal Enthalpies -1211.781187 Eh
Sum of electronic and thermal Free Energies -1211.855989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3810 -0.5500 -0.0020 8.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8422 -132.9924 -130.9483 -6.6199 0.1322 0.2641

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