GENERAL INFO

Title: A2aiso_b_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88267
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: -1321.13770441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5852 6.1229 -0.8051 8.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6486 -132.0054 -110.2295 -15.0702 -27.1436 -2.4722

JOB |

Energies

Energy Value Units
SCF Done: -1321.13770441 Eh
Zero-point correction 0.339751 Eh
Thermal correction to Energy 0.363488 Eh
Thermal correction to Enthalpy 0.364432 Eh
Thermal correction to Gibbs Free Energy 0.282729 Eh
Sum of electronic and zero-point Energies -1320.797953 Eh
Sum of electronic and thermal Energies -1320.774217 Eh
Sum of electronic and thermal Enthalpies -1320.773273 Eh
Sum of electronic and thermal Free Energies -1320.854975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5852 6.1229 -0.8051 8.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6488 -132.0055 -110.2295 -15.0702 -27.1436 -2.4722

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