GENERAL INFO

Title: Int10d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5437
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: -1266.07515528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0743 6.7406 14.3009 16.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5828 -128.1919 -102.1922 7.0090 -5.0921 17.3656

JOB |

Energies

Energy Value Units
SCF Done: -1266.07515528 Eh
Zero-point correction 0.382217 Eh
Thermal correction to Energy 0.407703 Eh
Thermal correction to Enthalpy 0.408647 Eh
Thermal correction to Gibbs Free Energy 0.324469 Eh
Sum of electronic and zero-point Energies -1265.692939 Eh
Sum of electronic and thermal Energies -1265.667452 Eh
Sum of electronic and thermal Enthalpies -1265.666508 Eh
Sum of electronic and thermal Free Energies -1265.750686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0743 6.7406 14.3009 16.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5829 -128.1919 -102.1923 7.0090 -5.0921 17.3657

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