GENERAL INFO

Title: E2aiso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88202
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: -1074.12292384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4257 3.6470 6.8527 8.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5198 -103.9869 -45.7277 5.2534 0.1946 4.6998

JOB |

Energies

Energy Value Units
SCF Done: -1074.12292384 Eh
Zero-point correction 0.271804 Eh
Thermal correction to Energy 0.290544 Eh
Thermal correction to Enthalpy 0.291488 Eh
Thermal correction to Gibbs Free Energy 0.224150 Eh
Sum of electronic and zero-point Energies -1073.851119 Eh
Sum of electronic and thermal Energies -1073.832380 Eh
Sum of electronic and thermal Enthalpies -1073.831436 Eh
Sum of electronic and thermal Free Energies -1073.898773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4257 3.6470 6.8527 8.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5198 -103.9869 -45.7277 5.2534 0.1946 4.6998

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