GENERAL INFO

Title: /Solv_Opt/wB97XD/FC FC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17878
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 28 H 24 Al 1 Cl 6 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -1679.41560825 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1489 -0.8571 4.4600 8.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.9517 -286.0679 -279.7604 -63.9019 -5.8028 8.0205

JOB |

Energies

Energy Value Units
SCF Done: -1679.41560825 Eh
Zero-point correction 0.484827 Eh
Thermal correction to Energy 0.523669 Eh
Thermal correction to Enthalpy 0.524613 Eh
Thermal correction to Gibbs Free Energy 0.411097 Eh
Sum of electronic and zero-point Energies -1678.930781 Eh
Sum of electronic and thermal Energies -1678.891940 Eh
Sum of electronic and thermal Enthalpies -1678.890995 Eh
Sum of electronic and thermal Free Energies -1679.004511 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8076 -1.2424 4.3940 9.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.7170 -292.8526 -280.9414 -80.2571 -8.6543 5.0164

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