GENERAL INFO

Title: /Dimer/Al_H_I/RO/IC IC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1028
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 48 H 46 Al 2 N 2 O 7
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: -2496.33088970 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8815 -5.3199 2.2111 5.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.4587 -339.1944 -343.1656 22.3688 -3.5972 -32.3491

JOB |

Energies

Energy Value Units
SCF Done: -2496.33088971 Eh
Zero-point correction 0.831970 Eh
Thermal correction to Energy 0.880968 Eh
Thermal correction to Enthalpy 0.881912 Eh
Thermal correction to Gibbs Free Energy 0.751791 Eh
Sum of electronic and zero-point Energies -2495.498919 Eh
Sum of electronic and thermal Energies -2495.449922 Eh
Sum of electronic and thermal Enthalpies -2495.448978 Eh
Sum of electronic and thermal Free Energies -2495.579099 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0738 -4.7496 -0.5360 4.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.8754 -340.4852 -350.2308 21.3002 3.5237 -27.1533

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