GENERAL INFO

Title: TS4RE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493278
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: -2924.45212652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6489 2.7877 -2.5618 4.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.4264 -332.2771 -323.7564 -20.2546 -0.4524 20.5961

JOB |

Energies

Energy Value Units
SCF Done: -2924.45212652 Eh
Zero-point correction 1.021162 Eh
Thermal correction to Energy 1.079356 Eh
Thermal correction to Enthalpy 1.080300 Eh
Thermal correction to Gibbs Free Energy 0.928009 Eh
Sum of electronic and zero-point Energies -2923.430965 Eh
Sum of electronic and thermal Energies -2923.372770 Eh
Sum of electronic and thermal Enthalpies -2923.371826 Eh
Sum of electronic and thermal Free Energies -2923.524118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6489 2.7877 -2.5618 4.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.4264 -332.2771 -323.7564 -20.2546 -0.4524 20.5961

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