GENERAL INFO

Title: F1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64881
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: -1100.67005581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9724 -0.5857 -1.0140 3.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4363 -94.4152 -92.6451 -5.7227 10.1320 4.4204

JOB |

Energies

Energy Value Units
SCF Done: -1100.67005581 Eh
Zero-point correction 0.337015 Eh
Thermal correction to Energy 0.359917 Eh
Thermal correction to Enthalpy 0.360862 Eh
Thermal correction to Gibbs Free Energy 0.282871 Eh
Sum of electronic and zero-point Energies -1100.333041 Eh
Sum of electronic and thermal Energies -1100.310138 Eh
Sum of electronic and thermal Enthalpies -1100.309194 Eh
Sum of electronic and thermal Free Energies -1100.387185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9724 -0.5857 -1.0140 3.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4362 -94.4152 -92.6451 -5.7227 10.1320 4.4204

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