GENERAL INFO

Title: B5biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88230
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: -1116.62267893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8363 1.2682 1.5073 6.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7430 -117.8683 -54.0220 -1.2266 23.7533 6.0417

JOB |

Energies

Energy Value Units
SCF Done: -1116.62267893 Eh
Zero-point correction 0.338394 Eh
Thermal correction to Energy 0.359165 Eh
Thermal correction to Enthalpy 0.360109 Eh
Thermal correction to Gibbs Free Energy 0.286509 Eh
Sum of electronic and zero-point Energies -1116.284285 Eh
Sum of electronic and thermal Energies -1116.263514 Eh
Sum of electronic and thermal Enthalpies -1116.262570 Eh
Sum of electronic and thermal Free Energies -1116.336170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8363 1.2682 1.5073 6.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7430 -117.8683 -54.0221 -1.2266 23.7532 6.0418

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