GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-10-ts-c3-c4 3m-tbudavephos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/925
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: -1916.11655432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4821 -2.8537 2.6403 3.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8307 -239.7311 -246.3061 5.5969 -3.0056 3.9746

JOB |

Energies

Energy Value Units
SCF Done: -1916.11655432 Eh
Zero-point correction 0.644991 Eh
Thermal correction to Energy 0.685073 Eh
Thermal correction to Enthalpy 0.686017 Eh
Thermal correction to Gibbs Free Energy 0.576266 Eh
Sum of electronic and zero-point Energies -1915.471563 Eh
Sum of electronic and thermal Energies -1915.431481 Eh
Sum of electronic and thermal Enthalpies -1915.430537 Eh
Sum of electronic and thermal Free Energies -1915.540288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4821 -2.8536 2.6403 3.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8309 -239.7311 -246.3061 5.5968 -3.0057 3.9746

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