GENERAL INFO

Title: D4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67350
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H29AuOP
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: -1255.62729176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7680 7.3776 -1.0757 15.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4706 -132.6068 -145.4795 22.3551 -7.5783 0.3731

JOB |

Energies

Energy Value Units
SCF Done: -1255.62729176 Eh
Zero-point correction 0.434336 Eh
Thermal correction to Energy 0.459897 Eh
Thermal correction to Enthalpy 0.460841 Eh
Thermal correction to Gibbs Free Energy 0.378830 Eh
Sum of electronic and zero-point Energies -1255.192956 Eh
Sum of electronic and thermal Energies -1255.167395 Eh
Sum of electronic and thermal Enthalpies -1255.166451 Eh
Sum of electronic and thermal Free Energies -1255.248462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7680 7.3776 -1.0757 15.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4706 -132.6068 -145.4795 22.3551 -7.5783 0.3731

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