GENERAL INFO

Title: /3h-ruphos/3h-ruphos-12-ts-rxt-t1 3h-ruphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2436
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
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: -2498.32231181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5898 2.6564 -5.2459 7.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.8720 -299.0860 -312.0641 2.9057 -8.3998 2.4528

JOB |

Energies

Energy Value Units
SCF Done: -2498.32231181 Eh
Zero-point correction 0.851179 Eh
Thermal correction to Energy 0.901403 Eh
Thermal correction to Enthalpy 0.902347 Eh
Thermal correction to Gibbs Free Energy 0.769244 Eh
Sum of electronic and zero-point Energies -2497.471133 Eh
Sum of electronic and thermal Energies -2497.420909 Eh
Sum of electronic and thermal Enthalpies -2497.419965 Eh
Sum of electronic and thermal Free Energies -2497.553067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5898 2.6563 -5.2459 7.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.8718 -299.0859 -312.0640 2.9058 -8.3997 2.4529

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