GENERAL INFO

Title: Int2_SM11b_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88138
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H23AuN2O2P
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: 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: -1284.32936455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6182 -1.2573 1.3604 6.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1457 -132.7879 -76.5989 -5.3795 5.7542 1.6016

JOB |

Energies

Energy Value Units
SCF Done: -1284.32936455 Eh
Zero-point correction 0.360026 Eh
Thermal correction to Energy 0.384488 Eh
Thermal correction to Enthalpy 0.385432 Eh
Thermal correction to Gibbs Free Energy 0.300704 Eh
Sum of electronic and zero-point Energies -1283.969338 Eh
Sum of electronic and thermal Energies -1283.944876 Eh
Sum of electronic and thermal Enthalpies -1283.943932 Eh
Sum of electronic and thermal Free Energies -1284.028661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6182 -1.2573 1.3604 6.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1458 -132.7879 -76.5989 -5.3795 5.7542 1.6016

Report data Creative Commons License
This HTML file Creative Commons License