GENERAL INFO

Title: /Dimer/Al_Me_I/RO/Int1 Int1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1199
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 60 H 70 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: -2979.52552732 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.6647 -7.9244 -16.3167 31.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-634.1666 -507.0972 -571.7955 45.2155 111.7436 -33.0649

JOB |

Energies

Energy Value Units
SCF Done: -2979.52552732 Eh
Zero-point correction 1.154914 Eh
Thermal correction to Energy 1.226275 Eh
Thermal correction to Enthalpy 1.227219 Eh
Thermal correction to Gibbs Free Energy 1.048587 Eh
Sum of electronic and zero-point Energies -2978.370613 Eh
Sum of electronic and thermal Energies -2978.299252 Eh
Sum of electronic and thermal Enthalpies -2978.298308 Eh
Sum of electronic and thermal Free Energies -2978.476940 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.5880 -7.7312 -17.4271 31.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-633.6135 -506.0511 -583.2887 42.4355 117.5804 -31.8133

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