GENERAL INFO

Title: A3_Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97834
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: -1263.47216150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8340 -3.1606 -10.0703 11.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9323 -153.1024 -209.4809 -0.8970 5.6233 -11.8583

JOB |

Energies

Energy Value Units
SCF Done: -1263.47216150 Eh
Zero-point correction 0.350621 Eh
Thermal correction to Energy 0.375234 Eh
Thermal correction to Enthalpy 0.376178 Eh
Thermal correction to Gibbs Free Energy 0.292368 Eh
Sum of electronic and zero-point Energies -1263.121541 Eh
Sum of electronic and thermal Energies -1263.096927 Eh
Sum of electronic and thermal Enthalpies -1263.095983 Eh
Sum of electronic and thermal Free Energies -1263.179794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8340 -3.1606 -10.0703 11.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9323 -153.1024 -209.4809 -0.8969 5.6233 -11.8583

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