GENERAL INFO

Title: B7bisoAcOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88228
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26AuNO2P
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: -1345.70887590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5895 6.2469 -0.0618 6.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5506 -132.9456 -80.7909 2.8593 -4.4201 1.4810

JOB |

Energies

Energy Value Units
SCF Done: -1345.70887590 Eh
Zero-point correction 0.403723 Eh
Thermal correction to Energy 0.430270 Eh
Thermal correction to Enthalpy 0.431214 Eh
Thermal correction to Gibbs Free Energy 0.343995 Eh
Sum of electronic and zero-point Energies -1345.305153 Eh
Sum of electronic and thermal Energies -1345.278606 Eh
Sum of electronic and thermal Enthalpies -1345.277661 Eh
Sum of electronic and thermal Free Energies -1345.364881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5895 6.2469 -0.0618 6.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5506 -132.9456 -80.7909 2.8593 -4.4201 1.4810

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