GENERAL INFO

Title: A2a_b_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88269
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: -1321.13501596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9063 -4.3987 11.4253 15.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0834 -142.0526 -52.0408 -6.7183 -6.0878 -28.6552

JOB |

Energies

Energy Value Units
SCF Done: -1321.13501596 Eh
Zero-point correction 0.339826 Eh
Thermal correction to Energy 0.363626 Eh
Thermal correction to Enthalpy 0.364570 Eh
Thermal correction to Gibbs Free Energy 0.282206 Eh
Sum of electronic and zero-point Energies -1320.795190 Eh
Sum of electronic and thermal Energies -1320.771390 Eh
Sum of electronic and thermal Enthalpies -1320.770446 Eh
Sum of electronic and thermal Free Energies -1320.852810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9063 -4.3987 11.4253 15.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0834 -142.0526 -52.0407 -6.7182 -6.0878 -28.6552

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