GENERAL INFO

Title: A2_Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C20H21AuIP
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 SMD-Coulomb.
Solvent IodoMethane
Eps= 6.865000
Eps(inf)= 2.365444

JOB |

Energies

Energy Value Units
SCF Done: -1263.44141961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1812 -2.9932 16.4074 23.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1001 -155.8821 -204.5179 5.9654 -40.0052 7.5036

JOB |

Energies

Energy Value Units
SCF Done: -1263.44141961 Eh
Zero-point correction 0.349677 Eh
Thermal correction to Energy 0.374882 Eh
Thermal correction to Enthalpy 0.375826 Eh
Thermal correction to Gibbs Free Energy 0.287931 Eh
Sum of electronic and zero-point Energies -1263.091743 Eh
Sum of electronic and thermal Energies -1263.066537 Eh
Sum of electronic and thermal Enthalpies -1263.065593 Eh
Sum of electronic and thermal Free Energies -1263.153489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1812 -2.9932 16.4074 23.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1001 -155.8821 -204.5179 5.9654 -40.0052 7.5036

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