GENERAL INFO

Title: /3c-pipr3/3c-pipr3-10-ts-c3-c4/3c-pipr3-10-ts-c3-c4-opt 3c-pipr3-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5013
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H31O2PPd
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: -1360.43161970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3072 -3.9675 -2.3676 5.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3418 -168.3439 -156.5388 0.6543 3.3101 -1.8594

JOB |

Energies

Energy Value Units
SCF Done: -1360.43161970 Eh
Zero-point correction 0.443689 Eh
Thermal correction to Energy 0.472282 Eh
Thermal correction to Enthalpy 0.473227 Eh
Thermal correction to Gibbs Free Energy 0.386250 Eh
Sum of electronic and zero-point Energies -1359.987931 Eh
Sum of electronic and thermal Energies -1359.959337 Eh
Sum of electronic and thermal Enthalpies -1359.958393 Eh
Sum of electronic and thermal Free Energies -1360.045369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3072 -3.9675 -2.3676 5.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3419 -168.3439 -156.5388 0.6543 3.3101 -1.8594

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