GENERAL INFO

Title: D4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64886
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuP
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: -908.933575648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3160 0.8290 0.6001 1.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0770 -36.0440 -91.1715 0.9879 0.6218 -0.2900

JOB |

Energies

Energy Value Units
SCF Done: -908.933575648 Eh
Zero-point correction 0.287117 Eh
Thermal correction to Energy 0.305479 Eh
Thermal correction to Enthalpy 0.306423 Eh
Thermal correction to Gibbs Free Energy 0.239277 Eh
Sum of electronic and zero-point Energies -908.646459 Eh
Sum of electronic and thermal Energies -908.628097 Eh
Sum of electronic and thermal Enthalpies -908.627153 Eh
Sum of electronic and thermal Free Energies -908.694298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3160 0.8290 0.6001 1.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0770 -36.0440 -91.1715 0.9879 0.6218 -0.2900

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