GENERAL INFO

Title: Int4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5514
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 20 H 25 Au 1 P 1
Calculation type: Geometry optimization Minimum
Method(s): RM06
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1253.49180524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1288 3.6373 3.5771 5.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1545 -113.3712 -130.0156 26.4291 3.1947 6.7481

JOB |

Energies

Energy Value Units
SCF Done: -1253.49180524 Eh
Zero-point correction 0.391813 Eh
Thermal correction to Energy 0.416308 Eh
Thermal correction to Enthalpy 0.417252 Eh
Thermal correction to Gibbs Free Energy 0.334572 Eh
Sum of electronic and zero-point Energies -1253.099993 Eh
Sum of electronic and thermal Energies -1253.075497 Eh
Sum of electronic and thermal Enthalpies -1253.074553 Eh
Sum of electronic and thermal Free Energies -1253.157234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1289 3.6373 3.5771 5.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1545 -113.3713 -130.0156 26.4291 3.1947 6.7481

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