GENERAL INFO

Title: E1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64885
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: -1061.34579940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1339 -1.3054 3.6469 4.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6112 -96.1287 -97.2477 -9.6620 3.0748 13.0337

JOB |

Energies

Energy Value Units
SCF Done: -1061.34579940 Eh
Zero-point correction 0.309386 Eh
Thermal correction to Energy 0.331109 Eh
Thermal correction to Enthalpy 0.332053 Eh
Thermal correction to Gibbs Free Energy 0.255813 Eh
Sum of electronic and zero-point Energies -1061.036414 Eh
Sum of electronic and thermal Energies -1061.014690 Eh
Sum of electronic and thermal Enthalpies -1061.013746 Eh
Sum of electronic and thermal Free Energies -1061.089987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1339 -1.3054 3.6469 4.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6113 -96.1287 -97.2477 -9.6620 3.0748 13.0337

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