GENERAL INFO

Title: E6bN-NONPROTODEMET
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88169
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: -1073.70227800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3071 -2.9565 -11.0276 14.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9837 -112.7610 -81.3550 -7.3449 -41.8585 -15.6710

JOB |

Energies

Energy Value Units
SCF Done: -1073.70227800 Eh
Zero-point correction 0.259931 Eh
Thermal correction to Energy 0.278798 Eh
Thermal correction to Enthalpy 0.279743 Eh
Thermal correction to Gibbs Free Energy 0.209379 Eh
Sum of electronic and zero-point Energies -1073.442347 Eh
Sum of electronic and thermal Energies -1073.423480 Eh
Sum of electronic and thermal Enthalpies -1073.422535 Eh
Sum of electronic and thermal Free Energies -1073.492899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3071 -2.9565 -11.0276 14.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9837 -112.7610 -81.3550 -7.3449 -41.8586 -15.6710

Report data Creative Commons License
This HTML file Creative Commons License