GENERAL INFO

Title: B-Int1d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C55H80AuNO2P
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: -2826.45719538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8786 35.7821 35.9657 51.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0070 -73.3654 -67.8342 -68.1237 -90.6537 266.7395

JOB |

Energies

Energy Value Units
SCF Done: -2826.45719538 Eh
Zero-point correction 1.213980 Eh
Thermal correction to Energy 1.279204 Eh
Thermal correction to Enthalpy 1.280148 Eh
Thermal correction to Gibbs Free Energy 1.115335 Eh
Sum of electronic and zero-point Energies -2825.243216 Eh
Sum of electronic and thermal Energies -2825.177991 Eh
Sum of electronic and thermal Enthalpies -2825.177047 Eh
Sum of electronic and thermal Free Energies -2825.341861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8786 35.7820 35.9657 51.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0069 -73.3656 -67.8344 -68.1239 -90.6537 266.7394

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