GENERAL INFO

Title: A2biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88262
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuN2O2P
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: -1321.13262767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0766 0.3148 5.2191 7.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6121 -135.2335 -50.4060 1.6747 -12.8734 4.9254

JOB |

Energies

Energy Value Units
SCF Done: -1321.13262767 Eh
Zero-point correction 0.338707 Eh
Thermal correction to Energy 0.362531 Eh
Thermal correction to Enthalpy 0.363475 Eh
Thermal correction to Gibbs Free Energy 0.282616 Eh
Sum of electronic and zero-point Energies -1320.793920 Eh
Sum of electronic and thermal Energies -1320.770097 Eh
Sum of electronic and thermal Enthalpies -1320.769152 Eh
Sum of electronic and thermal Free Energies -1320.850011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0766 0.3148 5.2191 7.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6121 -135.2335 -50.4061 1.6747 -12.8735 4.9254

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