GENERAL INFO

Title: E3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64883
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuP
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: -1061.33470622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1266 0.7289 0.2650 2.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2963 -63.1126 -99.6655 1.3795 6.8764 7.8733

JOB |

Energies

Energy Value Units
SCF Done: -1061.33470622 Eh
Zero-point correction 0.311262 Eh
Thermal correction to Energy 0.331447 Eh
Thermal correction to Enthalpy 0.332392 Eh
Thermal correction to Gibbs Free Energy 0.260000 Eh
Sum of electronic and zero-point Energies -1061.023444 Eh
Sum of electronic and thermal Energies -1061.003259 Eh
Sum of electronic and thermal Enthalpies -1061.002315 Eh
Sum of electronic and thermal Free Energies -1061.074706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1266 0.7289 0.2650 2.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2963 -63.1127 -99.6655 1.3795 6.8764 7.8733

Report data Creative Commons License
This HTML file Creative Commons License