GENERAL INFO

Title: D2aiso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88210
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: -1090.07875773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7802 2.3013 7.1624 8.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7266 -111.9099 -47.5750 6.5041 0.8628 0.1073

JOB |

Energies

Energy Value Units
SCF Done: -1090.07875773 Eh
Zero-point correction 0.258687 Eh
Thermal correction to Energy 0.277528 Eh
Thermal correction to Enthalpy 0.278472 Eh
Thermal correction to Gibbs Free Energy 0.209992 Eh
Sum of electronic and zero-point Energies -1089.820071 Eh
Sum of electronic and thermal Energies -1089.801230 Eh
Sum of electronic and thermal Enthalpies -1089.800286 Eh
Sum of electronic and thermal Free Energies -1089.868766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7802 2.3013 7.1624 8.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7265 -111.9099 -47.5751 6.5041 0.8628 0.1074

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