GENERAL INFO

Title: B-Int3d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C49H64AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -2588.12777707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1517 37.1265 30.8912 48.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.9257 10.3749 -105.5756 -40.9321 -41.6297 247.3899

JOB |

Energies

Energy Value Units
SCF Done: -2588.12777707 Eh
Zero-point correction 0.996987 Eh
Thermal correction to Energy 1.055106 Eh
Thermal correction to Enthalpy 1.056050 Eh
Thermal correction to Gibbs Free Energy 0.904831 Eh
Sum of electronic and zero-point Energies -2587.130791 Eh
Sum of electronic and thermal Energies -2587.072671 Eh
Sum of electronic and thermal Enthalpies -2587.071727 Eh
Sum of electronic and thermal Free Energies -2587.222946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1517 37.1265 30.8912 48.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.9262 10.3749 -105.5760 -40.9319 -41.6294 247.3898

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