GENERAL INFO

Title: B-Int4d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59844
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: -2588.13750216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3015 39.1341 31.5291 50.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5899 46.4207 -96.9874 12.9074 -2.3773 267.6629

JOB |

Energies

Energy Value Units
SCF Done: -2588.13750216 Eh
Zero-point correction 0.999062 Eh
Thermal correction to Energy 1.055688 Eh
Thermal correction to Enthalpy 1.056632 Eh
Thermal correction to Gibbs Free Energy 0.909365 Eh
Sum of electronic and zero-point Energies -2587.138440 Eh
Sum of electronic and thermal Energies -2587.081814 Eh
Sum of electronic and thermal Enthalpies -2587.080870 Eh
Sum of electronic and thermal Free Energies -2587.228137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3015 39.1340 31.5290 50.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5901 46.4203 -96.9878 12.9073 -2.3772 267.6626

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