GENERAL INFO

Title: F4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88144
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuN2O2P
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: -1090.15157060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7096 -3.2048 3.2642 7.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8344 -103.0580 -20.8369 -3.7447 -19.9533 -11.0020

JOB |

Energies

Energy Value Units
SCF Done: -1090.15157060 Eh
Zero-point correction 0.261066 Eh
Thermal correction to Energy 0.279040 Eh
Thermal correction to Enthalpy 0.279985 Eh
Thermal correction to Gibbs Free Energy 0.213618 Eh
Sum of electronic and zero-point Energies -1089.890504 Eh
Sum of electronic and thermal Energies -1089.872530 Eh
Sum of electronic and thermal Enthalpies -1089.871586 Eh
Sum of electronic and thermal Free Energies -1089.937953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7095 -3.2048 3.2642 7.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8344 -103.0580 -20.8369 -3.7447 -19.9533 -11.0020

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