GENERAL INFO

Title: B-Int2d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59848
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: -2826.46322434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2246 39.5598 34.3359 52.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.5421 -0.4689 -85.5723 -36.5917 -51.9597 277.8260

JOB |

Energies

Energy Value Units
SCF Done: -2826.46322434 Eh
Zero-point correction 1.216232 Eh
Thermal correction to Energy 1.279700 Eh
Thermal correction to Enthalpy 1.280644 Eh
Thermal correction to Gibbs Free Energy 1.120242 Eh
Sum of electronic and zero-point Energies -2825.246992 Eh
Sum of electronic and thermal Energies -2825.183525 Eh
Sum of electronic and thermal Enthalpies -2825.182581 Eh
Sum of electronic and thermal Free Energies -2825.342982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2246 39.5597 34.3358 52.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.5418 -0.4700 -85.5728 -36.5921 -51.9600 277.8253

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