GENERAL INFO

Title: O1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64783
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H23AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -1100.66487801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6285 -1.2212 -6.5756 6.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7590 -107.9232 -86.6331 4.3575 -4.4500 0.5801

JOB |

Energies

Energy Value Units
SCF Done: -1100.66487801 Eh
Zero-point correction 0.335868 Eh
Thermal correction to Energy 0.358868 Eh
Thermal correction to Enthalpy 0.359813 Eh
Thermal correction to Gibbs Free Energy 0.281334 Eh
Sum of electronic and zero-point Energies -1100.329010 Eh
Sum of electronic and thermal Energies -1100.306010 Eh
Sum of electronic and thermal Enthalpies -1100.305065 Eh
Sum of electronic and thermal Free Energies -1100.383544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6285 -1.2212 -6.5756 6.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7590 -107.9231 -86.6330 4.3575 -4.4500 0.5800

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