GENERAL INFO

Title: 26-Int1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C17H25AuP
Calculation type: Geometry optimization Minimum
Method(s): RM06 - 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: -1139.24482632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2033 -2.4942 -3.3618 9.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5339 -111.6789 -109.2529 -9.4611 -10.7366 20.3140

JOB |

Energies

Energy Value Units
SCF Done: -1139.24482632 Eh
Zero-point correction 0.372337 Eh
Thermal correction to Energy 0.396503 Eh
Thermal correction to Enthalpy 0.397447 Eh
Thermal correction to Gibbs Free Energy 0.315414 Eh
Sum of electronic and zero-point Energies -1138.872489 Eh
Sum of electronic and thermal Energies -1138.848323 Eh
Sum of electronic and thermal Enthalpies -1138.847379 Eh
Sum of electronic and thermal Free Energies -1138.929412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2033 -2.4942 -3.3618 9.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5338 -111.6788 -109.2529 -9.4611 -10.7365 20.3141

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