GENERAL INFO

Title: F3-boat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88151
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuN2O2P
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: -1090.06261402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2430 -2.0957 -9.1905 9.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5807 -101.5437 -88.0000 -2.6659 11.5081 -7.7940

JOB |

Energies

Energy Value Units
SCF Done: -1090.06261402 Eh
Zero-point correction 0.258615 Eh
Thermal correction to Energy 0.276315 Eh
Thermal correction to Enthalpy 0.277259 Eh
Thermal correction to Gibbs Free Energy 0.211574 Eh
Sum of electronic and zero-point Energies -1089.803999 Eh
Sum of electronic and thermal Energies -1089.786299 Eh
Sum of electronic and thermal Enthalpies -1089.785355 Eh
Sum of electronic and thermal Free Energies -1089.851040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2430 -2.0956 -9.1905 9.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5807 -101.5437 -88.0001 -2.6659 11.5080 -7.7939

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