GENERAL INFO

Title: /3v-tbudavephos/3v-tbudavephos-19-t3/3v-tbudavephos-19-t3-opt 3v-tbudavephos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3673
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H42NO2PPd
Calculation type: Geometry optimization Minimum
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: -1916.14673559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3542 4.3874 -2.8835 6.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7997 -237.7233 -238.4390 -5.0863 -2.8071 1.1401

JOB |

Energies

Energy Value Units
SCF Done: -1916.14673559 Eh
Zero-point correction 0.650961 Eh
Thermal correction to Energy 0.691048 Eh
Thermal correction to Enthalpy 0.691992 Eh
Thermal correction to Gibbs Free Energy 0.580922 Eh
Sum of electronic and zero-point Energies -1915.495775 Eh
Sum of electronic and thermal Energies -1915.455687 Eh
Sum of electronic and thermal Enthalpies -1915.454743 Eh
Sum of electronic and thermal Free Energies -1915.565813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3541 4.3875 -2.8836 6.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7994 -237.7232 -238.4389 -5.0863 -2.8071 1.1401

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