GENERAL INFO

Title: /Monometallic/IC_p IC_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1292
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 34 H 32 Al 1 Cl 6 I 1 N 1 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: -1999.14258026 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7467 -48.0865 -9.1297 49.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.5748 -884.2720 -428.7930 -106.0861 -19.6266 -76.2718

JOB |

Energies

Energy Value Units
SCF Done: -1999.14258026 Eh
Zero-point correction 0.597139 Eh
Thermal correction to Energy 0.644942 Eh
Thermal correction to Enthalpy 0.645886 Eh
Thermal correction to Gibbs Free Energy 0.510320 Eh
Sum of electronic and zero-point Energies -1998.545442 Eh
Sum of electronic and thermal Energies -1998.497638 Eh
Sum of electronic and thermal Enthalpies -1998.496694 Eh
Sum of electronic and thermal Free Energies -1998.632260 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9863 -47.2587 -9.9856 49.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.9605 -868.3651 -433.5429 -109.6481 -20.9446 -83.4168

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