GENERAL INFO

Title: E4b-flat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88174
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
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: -1074.16224208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6968 -0.4329 6.9595 9.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9630 -99.2772 -6.6217 5.4881 -17.5721 -5.5565

JOB |

Energies

Energy Value Units
SCF Done: -1074.16224208 Eh
Zero-point correction 0.274297 Eh
Thermal correction to Energy 0.292309 Eh
Thermal correction to Enthalpy 0.293254 Eh
Thermal correction to Gibbs Free Energy 0.226439 Eh
Sum of electronic and zero-point Energies -1073.887945 Eh
Sum of electronic and thermal Energies -1073.869933 Eh
Sum of electronic and thermal Enthalpies -1073.868989 Eh
Sum of electronic and thermal Free Energies -1073.935803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6968 -0.4329 6.9595 9.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9631 -99.2772 -6.6217 5.4881 -17.5721 -5.5565

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