GENERAL INFO

Title: preTSB10biso_deprot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88098
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuNO2P
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: 0 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: -1345.27948082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4579 0.3524 3.9709 5.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4131 -115.5974 -140.8780 -0.9967 -4.5706 -10.4799

JOB |

Energies

Energy Value Units
SCF Done: -1345.27948082 Eh
Zero-point correction 0.389560 Eh
Thermal correction to Energy 0.416123 Eh
Thermal correction to Enthalpy 0.417067 Eh
Thermal correction to Gibbs Free Energy 0.329680 Eh
Sum of electronic and zero-point Energies -1344.889921 Eh
Sum of electronic and thermal Energies -1344.863358 Eh
Sum of electronic and thermal Enthalpies -1344.862414 Eh
Sum of electronic and thermal Free Energies -1344.949801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4579 0.3524 3.9709 5.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4131 -115.5974 -140.8780 -0.9967 -4.5706 -10.4799

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