GENERAL INFO

Title: F3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64879
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: -1100.66185103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3119 3.5174 0.8246 3.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5655 -61.5071 -105.9595 -4.9301 -0.6776 7.7001

JOB |

Energies

Energy Value Units
SCF Done: -1100.66185103 Eh
Zero-point correction 0.338350 Eh
Thermal correction to Energy 0.360183 Eh
Thermal correction to Enthalpy 0.361127 Eh
Thermal correction to Gibbs Free Energy 0.285366 Eh
Sum of electronic and zero-point Energies -1100.323501 Eh
Sum of electronic and thermal Energies -1100.301669 Eh
Sum of electronic and thermal Enthalpies -1100.300724 Eh
Sum of electronic and thermal Free Energies -1100.376485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3120 3.5174 0.8246 3.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5655 -61.5071 -105.9595 -4.9300 -0.6776 7.7001

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