GENERAL INFO

Title: /Gas_Opt/M06_2X/Reactants/Cat Cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17967
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): RM062X
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: -1179.32377137 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2795 3.9193 -3.9304 5.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.9301 -146.8387 -241.9661 -10.0265 -5.5141 -48.9218

JOB |

Energies

Energy Value Units
SCF Done: -1179.32377137 Eh
Zero-point correction 0.291944 Eh
Thermal correction to Energy 0.319536 Eh
Thermal correction to Enthalpy 0.320480 Eh
Thermal correction to Gibbs Free Energy 0.232018 Eh
Sum of electronic and zero-point Energies -1179.031827 Eh
Sum of electronic and thermal Energies -1179.004236 Eh
Sum of electronic and thermal Enthalpies -1179.003291 Eh
Sum of electronic and thermal Free Energies -1179.091753 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2104 3.7405 -3.7561 5.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5032 -150.0510 -240.9293 -9.3780 -5.3036 -46.7577

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