GENERAL INFO

Title: /Bimetallic/Carbonyl/TS_p TS_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1244
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 55 H 44 Al 2 Cl 12 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: -3178.70363461 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0313 -30.8055 10.2577 34.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-707.2693 -881.2581 -676.2476 102.7202 -29.7512 100.3814

JOB |

Energies

Energy Value Units
SCF Done: -3178.70363461 Eh
Zero-point correction 0.879041 Eh
Thermal correction to Energy 0.954820 Eh
Thermal correction to Enthalpy 0.955764 Eh
Thermal correction to Gibbs Free Energy 0.761335 Eh
Sum of electronic and zero-point Energies -3177.824594 Eh
Sum of electronic and thermal Energies -3177.748815 Eh
Sum of electronic and thermal Enthalpies -3177.747871 Eh
Sum of electronic and thermal Free Energies -3177.942299 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0395 -31.1170 10.3954 34.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-707.8122 -885.2825 -676.0824 103.9483 -31.6722 102.9400

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