GENERAL INFO

Title: /3r-xphos/3r-xphos-23-ts-c5-c6/3r-xphos-23-ts-c5-c6-opt 3r-xphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3947
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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: -2542.14111534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6548 6.3895 -2.0058 7.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.9955 -337.6529 -326.5847 -3.7596 0.7818 3.9593

JOB |

Energies

Energy Value Units
SCF Done: -2542.14111534 Eh
Zero-point correction 0.944416 Eh
Thermal correction to Energy 0.999785 Eh
Thermal correction to Enthalpy 1.000729 Eh
Thermal correction to Gibbs Free Energy 0.857223 Eh
Sum of electronic and zero-point Energies -2541.196699 Eh
Sum of electronic and thermal Energies -2541.141331 Eh
Sum of electronic and thermal Enthalpies -2541.140386 Eh
Sum of electronic and thermal Free Energies -2541.283892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6548 6.3896 -2.0058 7.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.9956 -337.6528 -326.5847 -3.7594 0.7817 3.9595

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