GENERAL INFO

Title: B6biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88229
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuNP
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: 0 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: -1116.14585990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2545 -1.0186 -7.7848 7.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1796 -130.3283 -94.0806 4.3183 -1.2116 8.8068

JOB |

Energies

Energy Value Units
SCF Done: -1116.14585990 Eh
Zero-point correction 0.324190 Eh
Thermal correction to Energy 0.345022 Eh
Thermal correction to Enthalpy 0.345966 Eh
Thermal correction to Gibbs Free Energy 0.272080 Eh
Sum of electronic and zero-point Energies -1115.821669 Eh
Sum of electronic and thermal Energies -1115.800838 Eh
Sum of electronic and thermal Enthalpies -1115.799894 Eh
Sum of electronic and thermal Free Energies -1115.873779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2545 -1.0186 -7.7848 7.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1796 -130.3283 -94.0806 4.3183 -1.2116 8.8068

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