GENERAL INFO

Title: B9biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88222
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H22AuNP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -1116.64284115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1098 3.9201 5.4401 6.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3686 -74.1633 -107.6913 7.4840 -1.8983 -8.0512

JOB |

Energies

Energy Value Units
SCF Done: -1116.64284115 Eh
Zero-point correction 0.339110 Eh
Thermal correction to Energy 0.359966 Eh
Thermal correction to Enthalpy 0.360911 Eh
Thermal correction to Gibbs Free Energy 0.286912 Eh
Sum of electronic and zero-point Energies -1116.303731 Eh
Sum of electronic and thermal Energies -1116.282875 Eh
Sum of electronic and thermal Enthalpies -1116.281931 Eh
Sum of electronic and thermal Free Energies -1116.355929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1098 3.9201 5.4401 6.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3686 -74.1633 -107.6912 7.4840 -1.8984 -8.0512

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