GENERAL INFO

Title: /Gas_Opt/wB97XD/TS1 TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17931
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 24 Al 1 Cl 6 I 1 N 1 O 4
Calculation type: Geometry optimization TS
Method(s): RwB97XD
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: -1502.27000615 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9221 -34.4332 -11.1693 37.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.4569 -623.9368 -352.8058 -78.2534 -26.9132 -78.1052

JOB |

Energies

Energy Value Units
SCF Done: -1502.27000615 Eh
Zero-point correction 0.465261 Eh
Thermal correction to Energy 0.504763 Eh
Thermal correction to Enthalpy 0.505707 Eh
Thermal correction to Gibbs Free Energy 0.387266 Eh
Sum of electronic and zero-point Energies -1501.804745 Eh
Sum of electronic and thermal Energies -1501.765243 Eh
Sum of electronic and thermal Enthalpies -1501.764299 Eh
Sum of electronic and thermal Free Energies -1501.882740 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0479 -32.5164 -11.4459 36.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.0160 -597.6417 -352.1086 -74.8981 -27.4409 -76.5095

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