GENERAL INFO

Title: /Gas_Opt/B3LYP/TS1 TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17987
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): RB3LYP
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: -1502.64499749 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2307 -35.7065 -10.3291 38.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.2067 -645.6180 -350.1605 -78.1925 -22.0527 -77.2794

JOB |

Energies

Energy Value Units
SCF Done: -1502.64499749 Eh
Zero-point correction 0.458766 Eh
Thermal correction to Energy 0.499058 Eh
Thermal correction to Enthalpy 0.500002 Eh
Thermal correction to Gibbs Free Energy 0.378739 Eh
Sum of electronic and zero-point Energies -1502.186231 Eh
Sum of electronic and thermal Energies -1502.145940 Eh
Sum of electronic and thermal Enthalpies -1502.144995 Eh
Sum of electronic and thermal Free Energies -1502.266258 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0725 -31.9033 -10.3685 35.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.8279 -592.3798 -347.1234 -72.5005 -23.7420 -70.8984

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