GENERAL INFO

Title: /3u-tbumephos/3u-tbumephos-25-ts-t5-t6/3u-tbumephos-25-ts-t5-t6-opt 3u-tbumephos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3715
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO5PPd
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: -2073.70377409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2101 -0.5792 1.7549 2.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4281 -242.8999 -255.3264 -4.6183 -1.8031 -4.7610

JOB |

Energies

Energy Value Units
SCF Done: -2073.70377409 Eh
Zero-point correction 0.650002 Eh
Thermal correction to Energy 0.692944 Eh
Thermal correction to Enthalpy 0.693888 Eh
Thermal correction to Gibbs Free Energy 0.577615 Eh
Sum of electronic and zero-point Energies -2073.053772 Eh
Sum of electronic and thermal Energies -2073.010830 Eh
Sum of electronic and thermal Enthalpies -2073.009886 Eh
Sum of electronic and thermal Free Energies -2073.126159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2101 -0.5792 1.7549 2.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4282 -242.9000 -255.3264 -4.6184 -1.8031 -4.7609

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