GENERAL INFO

Title: E2_SM7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88184
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H21AuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -870.696973348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3829 0.5616 9.6718 9.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1940 -92.3299 19.0658 1.1371 -3.2808 -0.0863

JOB |

Energies

Energy Value Units
SCF Done: -870.696973348 Eh
Zero-point correction 0.285766 Eh
Thermal correction to Energy 0.304264 Eh
Thermal correction to Enthalpy 0.305208 Eh
Thermal correction to Gibbs Free Energy 0.237372 Eh
Sum of electronic and zero-point Energies -870.411207 Eh
Sum of electronic and thermal Energies -870.392709 Eh
Sum of electronic and thermal Enthalpies -870.391765 Eh
Sum of electronic and thermal Free Energies -870.459601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3829 0.5616 9.6718 9.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1940 -92.3299 19.0657 1.1371 -3.2808 -0.0863

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