GENERAL INFO

Title: /Dimer/Al_H_I/Poly/Product Product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1010
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 55 H 56 Al 2 I 1 N 2 O 10
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3006.20214293 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.4102 -10.4738 -21.6740 33.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-603.4224 -455.1302 -606.7607 59.2068 125.1752 -61.6547

JOB |

Energies

Energy Value Units
SCF Done: -3006.20214293 Eh
Zero-point correction 0.997612 Eh
Thermal correction to Energy 1.058034 Eh
Thermal correction to Enthalpy 1.058978 Eh
Thermal correction to Gibbs Free Energy 0.903161 Eh
Sum of electronic and zero-point Energies -3005.204531 Eh
Sum of electronic and thermal Energies -3005.144109 Eh
Sum of electronic and thermal Enthalpies -3005.143165 Eh
Sum of electronic and thermal Free Energies -3005.298981 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.4345 -10.4303 -21.6766 33.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-603.4799 -455.1562 -607.0504 59.0138 125.0604 -61.4864

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