GENERAL INFO

Title: D2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88209
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: -1090.07408823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0934 -3.5341 4.2674 9.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2382 -103.4054 -29.3638 -2.5026 23.1479 -8.5726

JOB |

Energies

Energy Value Units
SCF Done: -1090.07408823 Eh
Zero-point correction 0.257473 Eh
Thermal correction to Energy 0.276765 Eh
Thermal correction to Enthalpy 0.277710 Eh
Thermal correction to Gibbs Free Energy 0.206791 Eh
Sum of electronic and zero-point Energies -1089.816615 Eh
Sum of electronic and thermal Energies -1089.797323 Eh
Sum of electronic and thermal Enthalpies -1089.796379 Eh
Sum of electronic and thermal Free Energies -1089.867298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0934 -3.5340 4.2674 9.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2382 -103.4054 -29.3637 -2.5026 23.1479 -8.5726

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