GENERAL INFO

Title: E3-boat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88179
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: -1074.11015894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7065 -0.0516 -8.3119 9.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1352 -99.9652 -86.2677 -0.2878 15.7070 2.1721

JOB |

Energies

Energy Value Units
SCF Done: -1074.11015894 Eh
Zero-point correction 0.271712 Eh
Thermal correction to Energy 0.289581 Eh
Thermal correction to Enthalpy 0.290526 Eh
Thermal correction to Gibbs Free Energy 0.223718 Eh
Sum of electronic and zero-point Energies -1073.838447 Eh
Sum of electronic and thermal Energies -1073.820577 Eh
Sum of electronic and thermal Enthalpies -1073.819633 Eh
Sum of electronic and thermal Free Energies -1073.886441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7065 -0.0516 -8.3119 9.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1352 -99.9652 -86.2677 -0.2878 15.7070 2.1721

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