GENERAL INFO

Title: A1_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C4H12AuP
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: -636.871576330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0306 0.0044 0.0032 8.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6183 -62.7151 -62.7224 -5.7253 -0.0369 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -636.871576330 Eh
Zero-point correction 0.149885 Eh
Thermal correction to Energy 0.160203 Eh
Thermal correction to Enthalpy 0.161147 Eh
Thermal correction to Gibbs Free Energy 0.113117 Eh
Sum of electronic and zero-point Energies -636.721691 Eh
Sum of electronic and thermal Energies -636.711373 Eh
Sum of electronic and thermal Enthalpies -636.710429 Eh
Sum of electronic and thermal Free Energies -636.758459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0306 0.0044 0.0032 8.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6183 -62.7151 -62.7224 -5.7253 -0.0369 0.0149

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