GENERAL INFO

Title: /Gas_Opt/M06_2X/TS_isom TS_isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17953
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 28 H 24 Al 1 Cl 6 I 1 N 1 O 6
Calculation type: Geometry optimization TS
Method(s): RM062X
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: -1690.41348352 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4651 -47.2913 -11.2146 49.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.1628 -814.9067 -384.7269 -110.9149 -19.1088 -115.9067

JOB |

Energies

Energy Value Units
SCF Done: -1690.41348352 Eh
Zero-point correction 0.481093 Eh
Thermal correction to Energy 0.522346 Eh
Thermal correction to Enthalpy 0.523291 Eh
Thermal correction to Gibbs Free Energy 0.402939 Eh
Sum of electronic and zero-point Energies -1689.932391 Eh
Sum of electronic and thermal Energies -1689.891137 Eh
Sum of electronic and thermal Enthalpies -1689.890193 Eh
Sum of electronic and thermal Free Energies -1690.010544 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3528 -49.2214 -11.8656 51.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.0728 -870.1327 -385.5835 -119.9873 -25.9521 -121.6638

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