GENERAL INFO

Title: TS3b-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/412
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 75 H 92 Al 2 Cl 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: -3793.31500434 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9392 -27.1513 20.4824 34.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-629.4942 -754.6410 -720.7569 9.8987 -63.5231 110.4550

JOB |

Energies

Energy Value Units
SCF Done: -3793.31500434 Eh
Zero-point correction 1.493672 Eh
Thermal correction to Energy 1.584344 Eh
Thermal correction to Enthalpy 1.585288 Eh
Thermal correction to Gibbs Free Energy 1.365664 Eh
Sum of electronic and zero-point Energies -3791.821333 Eh
Sum of electronic and thermal Energies -3791.730660 Eh
Sum of electronic and thermal Enthalpies -3791.729716 Eh
Sum of electronic and thermal Free Energies -3791.949340 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8340 -27.4306 20.0180 34.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-630.2883 -758.1137 -715.7113 9.4536 -63.2147 108.2822

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