GENERAL INFO

Title: /Gas_Opt/wB97XD/IC IC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17947
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 24 Al 1 Cl 6 N 1 O 4
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

JOB |

Energies

Energy Value Units
SCF Done: -1490.76476308 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9998 -1.2133 0.7956 1.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.4860 -304.5982 -266.4261 -21.5222 9.3939 -10.5681

JOB |

Energies

Energy Value Units
SCF Done: -1490.76476308 Eh
Zero-point correction 0.467652 Eh
Thermal correction to Energy 0.504692 Eh
Thermal correction to Enthalpy 0.505637 Eh
Thermal correction to Gibbs Free Energy 0.396129 Eh
Sum of electronic and zero-point Energies -1490.297111 Eh
Sum of electronic and thermal Energies -1490.260071 Eh
Sum of electronic and thermal Enthalpies -1490.259127 Eh
Sum of electronic and thermal Free Energies -1490.368634 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9365 -0.8269 0.9258 1.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.2515 -298.1013 -264.3206 -18.0006 9.7723 -6.7463

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