GENERAL INFO

Title: E2_SM15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88190
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H21AuN2OP
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: -1284.05954600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8293 9.2535 8.0514 13.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6643 -134.4353 -38.6750 0.4789 -12.7579 -9.9009

JOB |

Energies

Energy Value Units
SCF Done: -1284.05954600 Eh
Zero-point correction 0.341761 Eh
Thermal correction to Energy 0.364804 Eh
Thermal correction to Enthalpy 0.365748 Eh
Thermal correction to Gibbs Free Energy 0.287338 Eh
Sum of electronic and zero-point Energies -1283.717785 Eh
Sum of electronic and thermal Energies -1283.694742 Eh
Sum of electronic and thermal Enthalpies -1283.693798 Eh
Sum of electronic and thermal Free Energies -1283.772208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8293 9.2536 8.0514 13.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6644 -134.4354 -38.6751 0.4790 -12.7579 -9.9008

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