GENERAL INFO

Title: C2biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88215
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H24AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -1496.91950903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0988 0.7824 7.5131 7.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8185 -154.8182 -69.5379 3.5912 17.1115 0.1525

JOB |

Energies

Energy Value Units
SCF Done: -1496.91950903 Eh
Zero-point correction 0.404887 Eh
Thermal correction to Energy 0.431766 Eh
Thermal correction to Enthalpy 0.432711 Eh
Thermal correction to Gibbs Free Energy 0.344797 Eh
Sum of electronic and zero-point Energies -1496.514622 Eh
Sum of electronic and thermal Energies -1496.487743 Eh
Sum of electronic and thermal Enthalpies -1496.486798 Eh
Sum of electronic and thermal Free Energies -1496.574712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0988 0.7823 7.5131 7.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8186 -154.8182 -69.5379 3.5913 17.1115 0.1525

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