GENERAL INFO

Title: /Dimer/Al_Cl_I/Insertion/Int3 Int3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1100
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 34 Al 2 Cl 12 I 1 N 2 O 9
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: -2868.96697119 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.8241 -10.6836 -15.4727 27.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-708.3750 -606.1455 -664.4548 48.0556 121.1576 -43.3190

JOB |

Energies

Energy Value Units
SCF Done: -2868.96697119 Eh
Zero-point correction 0.731877 Eh
Thermal correction to Energy 0.801646 Eh
Thermal correction to Enthalpy 0.802590 Eh
Thermal correction to Gibbs Free Energy 0.622138 Eh
Sum of electronic and zero-point Energies -2868.235094 Eh
Sum of electronic and thermal Energies -2868.165325 Eh
Sum of electronic and thermal Enthalpies -2868.164381 Eh
Sum of electronic and thermal Free Energies -2868.344833 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.3996 -12.1019 -12.1170 25.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-706.7289 -603.4969 -628.6324 58.4859 99.4585 -59.2704

Report data Creative Commons License
This HTML file Creative Commons License