GENERAL INFO

Title: C1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88221
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H16AuNO2P
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: -1149.15985394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7959 7.9199 -0.4245 7.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8864 -123.0746 -66.8419 -3.2935 0.3213 6.2001

JOB |

Energies

Energy Value Units
SCF Done: -1149.15985394 Eh
Zero-point correction 0.261795 Eh
Thermal correction to Energy 0.280520 Eh
Thermal correction to Enthalpy 0.281464 Eh
Thermal correction to Gibbs Free Energy 0.212235 Eh
Sum of electronic and zero-point Energies -1148.898059 Eh
Sum of electronic and thermal Energies -1148.879334 Eh
Sum of electronic and thermal Enthalpies -1148.878390 Eh
Sum of electronic and thermal Free Energies -1148.947619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7959 7.9199 -0.4245 7.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8864 -123.0746 -66.8419 -3.2935 0.3212 6.2001

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