GENERAL INFO

Title: B2biso_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88239
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
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: -1305.18313872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7003 3.5728 -5.7809 15.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9704 -137.7463 -105.7154 14.0583 6.1931 14.7146

JOB |

Energies

Energy Value Units
SCF Done: -1305.18313872 Eh
Zero-point correction 0.353957 Eh
Thermal correction to Energy 0.377446 Eh
Thermal correction to Enthalpy 0.378390 Eh
Thermal correction to Gibbs Free Energy 0.299015 Eh
Sum of electronic and zero-point Energies -1304.829182 Eh
Sum of electronic and thermal Energies -1304.805693 Eh
Sum of electronic and thermal Enthalpies -1304.804749 Eh
Sum of electronic and thermal Free Energies -1304.884123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7003 3.5728 -5.7809 15.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9704 -137.7463 -105.7154 14.0583 6.1931 14.7146

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