GENERAL INFO

Title: A2aiso_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88265
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: -1321.13319389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2182 -7.6438 3.4672 9.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4605 -131.5828 -78.6629 0.0155 16.0126 -30.1528

JOB |

Energies

Energy Value Units
SCF Done: -1321.13319389 Eh
Zero-point correction 0.339484 Eh
Thermal correction to Energy 0.363380 Eh
Thermal correction to Enthalpy 0.364324 Eh
Thermal correction to Gibbs Free Energy 0.281972 Eh
Sum of electronic and zero-point Energies -1320.793710 Eh
Sum of electronic and thermal Energies -1320.769814 Eh
Sum of electronic and thermal Enthalpies -1320.768870 Eh
Sum of electronic and thermal Free Energies -1320.851222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2182 -7.6438 3.4672 9.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4605 -131.5828 -78.6630 0.0155 16.0126 -30.1528

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