GENERAL INFO

Title: B-Int3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59847
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: -2588.12444553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6871 29.1231 30.4758 42.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.3966 -118.0573 -103.3844 -46.1145 -49.3677 172.9488

JOB |

Energies

Energy Value Units
SCF Done: -2588.12444553 Eh
Zero-point correction 0.997065 Eh
Thermal correction to Energy 1.055086 Eh
Thermal correction to Enthalpy 1.056030 Eh
Thermal correction to Gibbs Free Energy 0.905389 Eh
Sum of electronic and zero-point Energies -2587.127381 Eh
Sum of electronic and thermal Energies -2587.069359 Eh
Sum of electronic and thermal Enthalpies -2587.068415 Eh
Sum of electronic and thermal Free Energies -2587.219056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6871 29.1231 30.4758 42.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.3966 -118.0575 -103.3842 -46.1141 -49.3675 172.9488

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