GENERAL INFO

Title: Int4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C33H35AuP
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1754.55848972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8222 16.5023 -11.0312 20.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8833 -133.1768 -178.9250 33.1304 6.3503 -37.8972

JOB |

Energies

Energy Value Units
SCF Done: -1754.55848972 Eh
Zero-point correction 0.584903 Eh
Thermal correction to Energy 0.618556 Eh
Thermal correction to Enthalpy 0.619500 Eh
Thermal correction to Gibbs Free Energy 0.518026 Eh
Sum of electronic and zero-point Energies -1753.973587 Eh
Sum of electronic and thermal Energies -1753.939934 Eh
Sum of electronic and thermal Enthalpies -1753.938989 Eh
Sum of electronic and thermal Free Energies -1754.040464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8222 16.5023 -11.0312 20.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8833 -133.1767 -178.9250 33.1305 6.3503 -37.8972

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