GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-20-ts-t3-t4 3m-tbudavephos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/907
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H42NO2PPd
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: -1916.11859723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6314 0.6241 -1.2398 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3580 -228.9276 -248.7499 0.1775 -5.3481 3.8600

JOB |

Energies

Energy Value Units
SCF Done: -1916.11859723 Eh
Zero-point correction 0.644751 Eh
Thermal correction to Energy 0.685066 Eh
Thermal correction to Enthalpy 0.686010 Eh
Thermal correction to Gibbs Free Energy 0.574832 Eh
Sum of electronic and zero-point Energies -1915.473846 Eh
Sum of electronic and thermal Energies -1915.433532 Eh
Sum of electronic and thermal Enthalpies -1915.432587 Eh
Sum of electronic and thermal Free Energies -1915.543765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6314 0.6241 -1.2397 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3585 -228.9278 -248.7500 0.1773 -5.3482 3.8600

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