GENERAL INFO

Title: D3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64887
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: -908.903100951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1996 2.3101 -1.4168 2.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8221 -27.9906 -92.5190 3.6004 -0.1627 1.7022

JOB |

Energies

Energy Value Units
SCF Done: -908.903100951 Eh
Zero-point correction 0.286549 Eh
Thermal correction to Energy 0.305155 Eh
Thermal correction to Enthalpy 0.306099 Eh
Thermal correction to Gibbs Free Energy 0.238465 Eh
Sum of electronic and zero-point Energies -908.616551 Eh
Sum of electronic and thermal Energies -908.597946 Eh
Sum of electronic and thermal Enthalpies -908.597002 Eh
Sum of electronic and thermal Free Energies -908.664636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1996 2.3101 -1.4168 2.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8221 -27.9906 -92.5190 3.6004 -0.1627 1.7022

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