GENERAL INFO

Title: A1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67423
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22BrAuP
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -1113.13463765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9142 -4.1003 0.0527 6.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1038 -123.0214 -129.2304 4.1385 -8.0500 -4.2101

JOB |

Energies

Energy Value Units
SCF Done: -1113.13463765 Eh
Zero-point correction 0.336268 Eh
Thermal correction to Energy 0.360548 Eh
Thermal correction to Enthalpy 0.361492 Eh
Thermal correction to Gibbs Free Energy 0.279592 Eh
Sum of electronic and zero-point Energies -1112.798369 Eh
Sum of electronic and thermal Energies -1112.774090 Eh
Sum of electronic and thermal Enthalpies -1112.773145 Eh
Sum of electronic and thermal Free Energies -1112.855045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9142 -4.1003 0.0527 6.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1038 -123.0213 -129.2303 4.1384 -8.0500 -4.2101

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