GENERAL INFO

Title: G1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64877
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H23AuP
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: -1100.66629042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8635 -0.8740 2.1078 3.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1471 -99.9495 -101.4450 -11.5416 5.1154 9.5247

JOB |

Energies

Energy Value Units
SCF Done: -1100.66629042 Eh
Zero-point correction 0.336788 Eh
Thermal correction to Energy 0.359988 Eh
Thermal correction to Enthalpy 0.360932 Eh
Thermal correction to Gibbs Free Energy 0.281709 Eh
Sum of electronic and zero-point Energies -1100.329503 Eh
Sum of electronic and thermal Energies -1100.306302 Eh
Sum of electronic and thermal Enthalpies -1100.305358 Eh
Sum of electronic and thermal Free Energies -1100.384581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8635 -0.8740 2.1078 3.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1470 -99.9494 -101.4451 -11.5416 5.1154 9.5247

Report data Creative Commons License
This HTML file Creative Commons License