GENERAL INFO

Title: /3r-xphos/3r-xphos-17-ts-t2-t3/3r-xphos-17-ts-t2-t3-opt 3r-xphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3959
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: -2542.14711029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6403 0.9359 1.4222 2.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.3002 -325.5978 -325.7130 -0.4093 2.3135 -5.9496

JOB |

Energies

Energy Value Units
SCF Done: -2542.14711029 Eh
Zero-point correction 0.948759 Eh
Thermal correction to Energy 1.004799 Eh
Thermal correction to Enthalpy 1.005743 Eh
Thermal correction to Gibbs Free Energy 0.859976 Eh
Sum of electronic and zero-point Energies -2541.198351 Eh
Sum of electronic and thermal Energies -2541.142312 Eh
Sum of electronic and thermal Enthalpies -2541.141367 Eh
Sum of electronic and thermal Free Energies -2541.287134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6403 0.9359 1.4222 2.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.3002 -325.5978 -325.7130 -0.4092 2.3135 -5.9496

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