GENERAL INFO

Title: /PBE1PBE_BS1_optimized_structures fp_pha_ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194229
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2740.47677884 Eh
Zero-point correction 0.650669 Eh
Thermal correction to Energy 0.695188 Eh
Thermal correction to Enthalpy 0.696132 Eh
Thermal correction to Gibbs Free Energy 0.577180 Eh
Sum of electronic and zero-point Energies -2739.826109 Eh
Sum of electronic and thermal Energies -2739.781591 Eh
Sum of electronic and thermal Enthalpies -2739.780647 Eh
Sum of electronic and thermal Free Energies -2739.899599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5512 -0.5362 -2.4683 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3221 -253.0096 -264.5607 1.0914 12.2201 1.7780

JOB |

Energies

Energy Value Units
SCF Done: -2740.47677884 Eh
Zero-point correction 0.650669 Eh
Thermal correction to Energy 0.695188 Eh
Thermal correction to Enthalpy 0.696132 Eh
Thermal correction to Gibbs Free Energy 0.577180 Eh
Sum of electronic and zero-point Energies -2739.826109 Eh
Sum of electronic and thermal Energies -2739.781591 Eh
Sum of electronic and thermal Enthalpies -2739.780647 Eh
Sum of electronic and thermal Free Energies -2739.899599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5512 -0.5362 -2.4683 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3222 -253.0096 -264.5607 1.0914 12.2201 1.7780

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