GENERAL INFO

Title: F2biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88152
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: -1090.07411659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8561 -3.9224 4.1547 8.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2141 -103.0889 -29.6699 2.7387 -23.5225 -10.3571

JOB |

Energies

Energy Value Units
SCF Done: -1090.07411659 Eh
Zero-point correction 0.257763 Eh
Thermal correction to Energy 0.276908 Eh
Thermal correction to Enthalpy 0.277853 Eh
Thermal correction to Gibbs Free Energy 0.207398 Eh
Sum of electronic and zero-point Energies -1089.816353 Eh
Sum of electronic and thermal Energies -1089.797208 Eh
Sum of electronic and thermal Enthalpies -1089.796264 Eh
Sum of electronic and thermal Free Energies -1089.866719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8561 -3.9224 4.1547 8.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2141 -103.0889 -29.6698 2.7387 -23.5225 -10.3571

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