GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-01-rxt 3m-tbudavephos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/943
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H43BNO4PPd
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: -2091.88543143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5416 -2.3428 -2.9484 5.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9954 -244.4579 -255.9821 -8.4408 1.8308 0.1151

JOB |

Energies

Energy Value Units
SCF Done: -2091.88543143 Eh
Zero-point correction 0.675114 Eh
Thermal correction to Energy 0.718432 Eh
Thermal correction to Enthalpy 0.719376 Eh
Thermal correction to Gibbs Free Energy 0.602720 Eh
Sum of electronic and zero-point Energies -2091.210317 Eh
Sum of electronic and thermal Energies -2091.166999 Eh
Sum of electronic and thermal Enthalpies -2091.166055 Eh
Sum of electronic and thermal Free Energies -2091.282711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5415 -2.3427 -2.9484 5.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9953 -244.4579 -255.9820 -8.4409 1.8308 0.1150

Report data Creative Commons License
This HTML file Creative Commons License