GENERAL INFO

Title: E5N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88170
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H17AuNO2P
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: 0 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: -1073.69705676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7971 -2.3451 -9.7369 10.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1289 -111.5062 -84.1368 -6.5278 -15.9771 -6.1807

JOB |

Energies

Energy Value Units
SCF Done: -1073.69705676 Eh
Zero-point correction 0.260336 Eh
Thermal correction to Energy 0.278355 Eh
Thermal correction to Enthalpy 0.279299 Eh
Thermal correction to Gibbs Free Energy 0.212542 Eh
Sum of electronic and zero-point Energies -1073.436721 Eh
Sum of electronic and thermal Energies -1073.418702 Eh
Sum of electronic and thermal Enthalpies -1073.417757 Eh
Sum of electronic and thermal Free Energies -1073.484515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7971 -2.3451 -9.7369 10.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1289 -111.5062 -84.1368 -6.5278 -15.9771 -6.1807

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