GENERAL INFO

Title: IC-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/295
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 37 H 46 Al 1 N 1 O 4
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: -1794.82491585 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4767 0.6187 1.9453 2.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9303 -263.9615 -229.3320 1.0825 -6.9282 3.0709

JOB |

Energies

Energy Value Units
SCF Done: -1794.82491585 Eh
Zero-point correction 0.738385 Eh
Thermal correction to Energy 0.781783 Eh
Thermal correction to Enthalpy 0.782727 Eh
Thermal correction to Gibbs Free Energy 0.661121 Eh
Sum of electronic and zero-point Energies -1794.086531 Eh
Sum of electronic and thermal Energies -1794.043133 Eh
Sum of electronic and thermal Enthalpies -1794.042189 Eh
Sum of electronic and thermal Free Energies -1794.163795 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5073 0.6103 1.9629 2.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.7512 -264.0407 -229.3661 0.9908 -6.9105 3.1729

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