GENERAL INFO

Title: TS16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248814
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C55H59BCuF3N2O7P2PdS
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4496.24977409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2624 3.2034 -7.8779 10.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.6920 -421.2022 -458.0430 18.7107 10.2296 8.7635

JOB |

Energies

Energy Value Units
SCF Done: -4496.24977409 Eh
Zero-point correction 1.045480 Eh
Thermal correction to Energy 1.118359 Eh
Thermal correction to Enthalpy 1.119303 Eh
Thermal correction to Gibbs Free Energy 0.931950 Eh
Sum of electronic and zero-point Energies -4495.204294 Eh
Sum of electronic and thermal Energies -4495.131415 Eh
Sum of electronic and thermal Enthalpies -4495.130471 Eh
Sum of electronic and thermal Free Energies -4495.317824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2625 3.2033 -7.8779 10.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.6920 -421.2022 -458.0429 18.7106 10.2295 8.7635

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