GENERAL INFO

Title: /Extra_Calculations/TS_PM6 TS_PM6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8200
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 58 H 66 Al 2 N 2 O 10
Calculation type: Geometry optimization TS
Method(s): RPM6
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -0.965854689420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4882 15.9003 15.5133 25.0092

Quadrupole moment

XX YY ZZ XY XZ YZ

JOB |

Energies

Energy Value Units
SCF Done: -0.965854689372 Eh
Zero-point correction 1.046773 Eh
Thermal correction to Energy 1.119136 Eh
Thermal correction to Enthalpy 1.120080 Eh
Thermal correction to Gibbs Free Energy 0.937821 Eh
Sum of electronic and zero-point Energies 0.080918 Eh
Sum of electronic and thermal Energies 0.153281 Eh
Sum of electronic and thermal Enthalpies 0.154225 Eh
Sum of electronic and thermal Free Energies -0.028033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4882 15.9003 15.5133 25.0092

Quadrupole moment

XX YY ZZ XY XZ YZ

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