GENERAL INFO

Title: /2h-pcy2tbu/2h-pcy2tbu-10-ts-c3-c4 2h-pcy2tbu-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1747
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H41O2PPd
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: -1632.68444832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3279 -4.1265 0.8359 4.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0994 -216.8316 -197.9922 -0.8474 1.7325 3.0380

JOB |

Energies

Energy Value Units
SCF Done: -1632.68444832 Eh
Zero-point correction 0.600900 Eh
Thermal correction to Energy 0.633840 Eh
Thermal correction to Enthalpy 0.634784 Eh
Thermal correction to Gibbs Free Energy 0.539280 Eh
Sum of electronic and zero-point Energies -1632.083548 Eh
Sum of electronic and thermal Energies -1632.050608 Eh
Sum of electronic and thermal Enthalpies -1632.049664 Eh
Sum of electronic and thermal Free Energies -1632.145168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3278 -4.1265 0.8358 4.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0996 -216.8316 -197.9922 -0.8473 1.7326 3.0380

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