GENERAL INFO

Title: C1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64891
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: -869.596253087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3470 0.4727 2.7573 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0256 -82.4468 -61.6553 -1.5376 0.7955 11.6281

JOB |

Energies

Energy Value Units
SCF Done: -869.596253087 Eh
Zero-point correction 0.256960 Eh
Thermal correction to Energy 0.275389 Eh
Thermal correction to Enthalpy 0.276334 Eh
Thermal correction to Gibbs Free Energy 0.209007 Eh
Sum of electronic and zero-point Energies -869.339293 Eh
Sum of electronic and thermal Energies -869.320864 Eh
Sum of electronic and thermal Enthalpies -869.319919 Eh
Sum of electronic and thermal Free Energies -869.387246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3470 0.4727 2.7572 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0256 -82.4468 -61.6553 -1.5376 0.7955 11.6281

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