GENERAL INFO

Title: B-Int1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59851
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: -2826.44904003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6821 31.1053 31.8556 44.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.4471 -135.0763 -110.6242 -29.4485 -19.8640 191.7053

JOB |

Energies

Energy Value Units
SCF Done: -2826.44904003 Eh
Zero-point correction 1.212142 Eh
Thermal correction to Energy 1.277981 Eh
Thermal correction to Enthalpy 1.278925 Eh
Thermal correction to Gibbs Free Energy 1.109912 Eh
Sum of electronic and zero-point Energies -2825.236898 Eh
Sum of electronic and thermal Energies -2825.171059 Eh
Sum of electronic and thermal Enthalpies -2825.170115 Eh
Sum of electronic and thermal Free Energies -2825.339128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6821 31.1053 31.8557 44.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.4472 -135.0761 -110.6242 -29.4486 -19.8641 191.7053

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