GENERAL INFO

Title: D5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67349
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H28AuOP
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: 0 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: -1255.21765136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7707 3.8629 1.2733 8.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1104 -147.6929 -154.3860 1.7924 3.9287 0.8888

JOB |

Energies

Energy Value Units
SCF Done: -1255.21765136 Eh
Zero-point correction 0.421082 Eh
Thermal correction to Energy 0.446249 Eh
Thermal correction to Enthalpy 0.447193 Eh
Thermal correction to Gibbs Free Energy 0.365492 Eh
Sum of electronic and zero-point Energies -1254.796569 Eh
Sum of electronic and thermal Energies -1254.771403 Eh
Sum of electronic and thermal Enthalpies -1254.770459 Eh
Sum of electronic and thermal Free Energies -1254.852160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7707 3.8629 1.2733 8.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1105 -147.6930 -154.3860 1.7924 3.9287 0.8888

Report data Creative Commons License
This HTML file Creative Commons License