GENERAL INFO

Title: I5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64867
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -1061.35681325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7489 -0.9875 7.1151 8.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9275 -107.6823 -23.8616 -1.3670 31.3840 -1.3778

JOB |

Energies

Energy Value Units
SCF Done: -1061.35681326 Eh
Zero-point correction 0.312141 Eh
Thermal correction to Energy 0.332261 Eh
Thermal correction to Enthalpy 0.333205 Eh
Thermal correction to Gibbs Free Energy 0.260871 Eh
Sum of electronic and zero-point Energies -1061.044673 Eh
Sum of electronic and thermal Energies -1061.024553 Eh
Sum of electronic and thermal Enthalpies -1061.023608 Eh
Sum of electronic and thermal Free Energies -1061.095943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7489 -0.9875 7.1151 8.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9275 -107.6823 -23.8616 -1.3670 31.3840 -1.3778

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