GENERAL INFO

Title: /Dimer/Al_H_I/Poly/TS_p TS_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1015
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 55 H 56 Al 2 I 1 N 2 O 10
Calculation type: Geometry optimization TS
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: -3006.16732138 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.1784 -8.4235 -13.4502 27.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-610.5107 -482.2657 -515.8176 64.4070 76.7771 -39.7982

JOB |

Energies

Energy Value Units
SCF Done: -3006.16732138 Eh
Zero-point correction 0.994735 Eh
Thermal correction to Energy 1.054257 Eh
Thermal correction to Enthalpy 1.055201 Eh
Thermal correction to Gibbs Free Energy 0.903008 Eh
Sum of electronic and zero-point Energies -3005.172586 Eh
Sum of electronic and thermal Energies -3005.113064 Eh
Sum of electronic and thermal Enthalpies -3005.112120 Eh
Sum of electronic and thermal Free Energies -3005.264314 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.0057 -10.3780 -16.4720 29.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-618.9797 -477.0306 -534.8608 77.8052 87.1059 -48.0960

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