GENERAL INFO

Title: /Gas_Opt/wB97XD/Reactants/Cat Cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17939
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 21 H 12 Al 1 Cl 6 N 1 O 3
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: -1179.67043638 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2730 3.8808 -3.8940 5.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9781 -146.7414 -240.9397 -10.0253 -5.4239 -48.5886

JOB |

Energies

Energy Value Units
SCF Done: -1179.67043638 Eh
Zero-point correction 0.292582 Eh
Thermal correction to Energy 0.320147 Eh
Thermal correction to Enthalpy 0.321091 Eh
Thermal correction to Gibbs Free Energy 0.232321 Eh
Sum of electronic and zero-point Energies -1179.377855 Eh
Sum of electronic and thermal Energies -1179.350289 Eh
Sum of electronic and thermal Enthalpies -1179.349345 Eh
Sum of electronic and thermal Free Energies -1179.438115 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2145 3.7236 -3.7613 5.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7501 -149.4343 -239.9180 -9.4614 -5.2451 -47.0762

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