GENERAL INFO

Title: P1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64782
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: -1100.66405845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6490 0.8643 -4.1751 4.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1425 -108.3473 -85.0402 -2.0971 -0.7183 -6.9104

JOB |

Energies

Energy Value Units
SCF Done: -1100.66405845 Eh
Zero-point correction 0.335606 Eh
Thermal correction to Energy 0.358814 Eh
Thermal correction to Enthalpy 0.359758 Eh
Thermal correction to Gibbs Free Energy 0.280829 Eh
Sum of electronic and zero-point Energies -1100.328452 Eh
Sum of electronic and thermal Energies -1100.305244 Eh
Sum of electronic and thermal Enthalpies -1100.304300 Eh
Sum of electronic and thermal Free Energies -1100.383230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6490 0.8643 -4.1751 4.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1425 -108.3472 -85.0401 -2.0972 -0.7182 -6.9105

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