GENERAL INFO

Title: /Dimer/Al_Me_I/Poly/Dec_TS Dec_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1181
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 67 H 80 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: -3477.82188754 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.7609 -11.0146 -15.0905 30.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-697.6494 -564.0585 -619.5953 60.9272 85.6711 -57.8954

JOB |

Energies

Energy Value Units
SCF Done: -3477.82188754 Eh
Zero-point correction 1.321825 Eh
Thermal correction to Energy 1.402932 Eh
Thermal correction to Enthalpy 1.403876 Eh
Thermal correction to Gibbs Free Energy 1.202915 Eh
Sum of electronic and zero-point Energies -3476.500062 Eh
Sum of electronic and thermal Energies -3476.418955 Eh
Sum of electronic and thermal Enthalpies -3476.418011 Eh
Sum of electronic and thermal Free Energies -3476.618972 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.6762 -11.8383 -16.9742 31.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-694.4817 -568.0521 -634.9954 64.1951 92.0515 -63.6138

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