GENERAL INFO

Title: C2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88216
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H24AuNO2P
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: -1496.92198311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0646 -3.1946 2.7978 10.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2165 -154.3212 -121.0326 4.4213 -3.5752 -1.1722

JOB |

Energies

Energy Value Units
SCF Done: -1496.92198311 Eh
Zero-point correction 0.405322 Eh
Thermal correction to Energy 0.432127 Eh
Thermal correction to Enthalpy 0.433072 Eh
Thermal correction to Gibbs Free Energy 0.345739 Eh
Sum of electronic and zero-point Energies -1496.516661 Eh
Sum of electronic and thermal Energies -1496.489856 Eh
Sum of electronic and thermal Enthalpies -1496.488911 Eh
Sum of electronic and thermal Free Energies -1496.576244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0646 -3.1946 2.7978 10.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2166 -154.3213 -121.0327 4.4214 -3.5751 -1.1722

Report data Creative Commons License
This HTML file Creative Commons License