GENERAL INFO

Title: A2a_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88264
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuN2O2P
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: -1321.13354273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8107 6.9068 4.4718 9.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6806 -131.8712 -78.9211 -0.3226 20.9619 27.9855

JOB |

Energies

Energy Value Units
SCF Done: -1321.13354273 Eh
Zero-point correction 0.339624 Eh
Thermal correction to Energy 0.363449 Eh
Thermal correction to Enthalpy 0.364393 Eh
Thermal correction to Gibbs Free Energy 0.282645 Eh
Sum of electronic and zero-point Energies -1320.793919 Eh
Sum of electronic and thermal Energies -1320.770094 Eh
Sum of electronic and thermal Enthalpies -1320.769150 Eh
Sum of electronic and thermal Free Energies -1320.850898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8107 6.9068 4.4718 9.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6807 -131.8712 -78.9215 -0.3226 20.9619 27.9855

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