GENERAL INFO

Title: K1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64864
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H19AuP
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: -869.597720070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4501 1.2994 -5.6045 5.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0049 -84.5429 -50.0962 -0.9820 -0.2190 -2.4541

JOB |

Energies

Energy Value Units
SCF Done: -869.597720070 Eh
Zero-point correction 0.256613 Eh
Thermal correction to Energy 0.274962 Eh
Thermal correction to Enthalpy 0.275906 Eh
Thermal correction to Gibbs Free Energy 0.207856 Eh
Sum of electronic and zero-point Energies -869.341107 Eh
Sum of electronic and thermal Energies -869.322758 Eh
Sum of electronic and thermal Enthalpies -869.321814 Eh
Sum of electronic and thermal Free Energies -869.389864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4501 1.2994 -5.6045 5.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0048 -84.5429 -50.0961 -0.9820 -0.2190 -2.4542

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