GENERAL INFO

Title: F2b_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88155
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuN2O2P
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: -1090.08346285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7280 -5.1584 0.8371 10.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4981 -103.3510 -67.6012 -8.5127 7.2166 -17.7188

JOB |

Energies

Energy Value Units
SCF Done: -1090.08346285 Eh
Zero-point correction 0.258118 Eh
Thermal correction to Energy 0.277081 Eh
Thermal correction to Enthalpy 0.278025 Eh
Thermal correction to Gibbs Free Energy 0.209292 Eh
Sum of electronic and zero-point Energies -1089.825344 Eh
Sum of electronic and thermal Energies -1089.806382 Eh
Sum of electronic and thermal Enthalpies -1089.805438 Eh
Sum of electronic and thermal Free Energies -1089.874171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7280 -5.1584 0.8371 10.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4981 -103.3510 -67.6013 -8.5128 7.2166 -17.7188

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