GENERAL INFO

Title: TS3OA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493271
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William: Tantillo, Dean
Formula: C49H61B2NO6PPd
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
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: -2924.44737040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7015 -2.1710 -1.9928 3.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.7071 -316.3175 -320.2598 -15.0999 2.2575 9.6293

JOB |

Energies

Energy Value Units
SCF Done: -2924.44737040 Eh
Zero-point correction 1.021191 Eh
Thermal correction to Energy 1.079616 Eh
Thermal correction to Enthalpy 1.080560 Eh
Thermal correction to Gibbs Free Energy 0.928348 Eh
Sum of electronic and zero-point Energies -2923.426179 Eh
Sum of electronic and thermal Energies -2923.367755 Eh
Sum of electronic and thermal Enthalpies -2923.366810 Eh
Sum of electronic and thermal Free Energies -2923.519022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7015 -2.1710 -1.9928 3.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.7068 -316.3173 -320.2595 -15.0998 2.2576 9.6292

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