GENERAL INFO

Title: preA7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67339
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30BrAuO2P
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: -1344.61377987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1191 7.0411 0.3930 7.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5324 -20.9875 -145.7473 8.4493 -1.2693 -0.5691

JOB |

Energies

Energy Value Units
SCF Done: -1344.61377987 Eh
Zero-point correction 0.442362 Eh
Thermal correction to Energy 0.474685 Eh
Thermal correction to Enthalpy 0.475629 Eh
Thermal correction to Gibbs Free Energy 0.373920 Eh
Sum of electronic and zero-point Energies -1344.171418 Eh
Sum of electronic and thermal Energies -1344.139095 Eh
Sum of electronic and thermal Enthalpies -1344.138151 Eh
Sum of electronic and thermal Free Energies -1344.239860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1191 7.0411 0.3930 7.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5324 -20.9875 -145.7473 8.4493 -1.2693 -0.5691

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