GENERAL INFO

Title: /Dimer/Al_H_I/RO/Int1 Int1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1032
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 48 H 46 Al 2 I 1 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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2507.88706030 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.8917 -7.2423 -18.8990 32.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-539.3108 -416.8111 -507.7840 36.2483 116.2099 -28.4943

JOB |

Energies

Energy Value Units
SCF Done: -2507.88706030 Eh
Zero-point correction 0.831019 Eh
Thermal correction to Energy 0.881971 Eh
Thermal correction to Enthalpy 0.882915 Eh
Thermal correction to Gibbs Free Energy 0.746532 Eh
Sum of electronic and zero-point Energies -2507.056041 Eh
Sum of electronic and thermal Energies -2507.005090 Eh
Sum of electronic and thermal Enthalpies -2507.004145 Eh
Sum of electronic and thermal Free Energies -2507.140528 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7323 -7.3792 -18.9259 32.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-539.0396 -416.1578 -506.9896 38.3105 116.6042 -29.0338

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