GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-44-ts-t3-p1/9a-cbujohnphos-44-ts-t3-p1-opt 9a-cbujohnphos-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3179
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H56O2P2Pd
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: -2895.51306630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3868 1.0551 -3.5647 3.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.1741 -343.3989 -347.5526 -1.0169 4.4990 5.6323

JOB |

Energies

Energy Value Units
SCF Done: -2895.51306630 Eh
Zero-point correction 0.905341 Eh
Thermal correction to Energy 0.960415 Eh
Thermal correction to Enthalpy 0.961360 Eh
Thermal correction to Gibbs Free Energy 0.815937 Eh
Sum of electronic and zero-point Energies -2894.607725 Eh
Sum of electronic and thermal Energies -2894.552651 Eh
Sum of electronic and thermal Enthalpies -2894.551707 Eh
Sum of electronic and thermal Free Energies -2894.697130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3867 1.0550 -3.5647 3.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.1736 -343.3985 -347.5525 -1.0170 4.4990 5.6322

Report data Creative Commons License
This HTML file Creative Commons License