GENERAL INFO

Title: J1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64865
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuP
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: -830.277795176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0541 0.4178 -4.8383 4.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3043 -78.6824 -44.5725 -2.0503 -0.8650 -1.5428

JOB |

Energies

Energy Value Units
SCF Done: -830.277795176 Eh
Zero-point correction 0.228962 Eh
Thermal correction to Energy 0.246026 Eh
Thermal correction to Enthalpy 0.246970 Eh
Thermal correction to Gibbs Free Energy 0.180761 Eh
Sum of electronic and zero-point Energies -830.048834 Eh
Sum of electronic and thermal Energies -830.031769 Eh
Sum of electronic and thermal Enthalpies -830.030825 Eh
Sum of electronic and thermal Free Energies -830.097034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0541 0.4178 -4.8383 4.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3043 -78.6824 -44.5725 -2.0503 -0.8650 -1.5428

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