GENERAL INFO

Title: Int4df
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5466
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 20 H 24 Br 1 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: -1266.02903150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1248 5.2271 5.1044 16.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
5.9495 -140.3960 -146.7639 -50.1114 -3.0511 3.3943

JOB |

Energies

Energy Value Units
SCF Done: -1266.02903150 Eh
Zero-point correction 0.380948 Eh
Thermal correction to Energy 0.406962 Eh
Thermal correction to Enthalpy 0.407906 Eh
Thermal correction to Gibbs Free Energy 0.321340 Eh
Sum of electronic and zero-point Energies -1265.648084 Eh
Sum of electronic and thermal Energies -1265.622070 Eh
Sum of electronic and thermal Enthalpies -1265.621126 Eh
Sum of electronic and thermal Free Energies -1265.707692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1248 5.2271 5.1044 16.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
5.9494 -140.3960 -146.7639 -50.1114 -3.0511 3.3944

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