GENERAL INFO

Title: CAT
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/319
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 30 Al 1 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
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: -1329.07708434 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2817 0.0462 -3.4053 3.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3109 -190.5353 -184.0275 0.2468 1.6042 2.6527

JOB |

Energies

Energy Value Units
SCF Done: -1329.07708434 Eh
Zero-point correction 0.500369 Eh
Thermal correction to Energy 0.531259 Eh
Thermal correction to Enthalpy 0.532203 Eh
Thermal correction to Gibbs Free Energy 0.437270 Eh
Sum of electronic and zero-point Energies -1328.576715 Eh
Sum of electronic and thermal Energies -1328.545825 Eh
Sum of electronic and thermal Enthalpies -1328.544881 Eh
Sum of electronic and thermal Free Energies -1328.639814 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2954 0.0504 -3.4926 3.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3945 -190.5975 -184.4783 0.1991 1.6014 2.7653

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