GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-61-t3ob-2h2o/3y-me4tbuxphos-61-t3ob-2h2o-opt 3y-me4tbuxphos-61-t3ob-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3337
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H68BO6PPd
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: -2620.81859721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9344 -2.6475 0.4886 3.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.8324 -321.5700 -340.1501 -4.1422 1.6195 3.8889

JOB |

Energies

Energy Value Units
SCF Done: -2620.81859721 Eh
Zero-point correction 1.007723 Eh
Thermal correction to Energy 1.071330 Eh
Thermal correction to Enthalpy 1.072275 Eh
Thermal correction to Gibbs Free Energy 0.914394 Eh
Sum of electronic and zero-point Energies -2619.810874 Eh
Sum of electronic and thermal Energies -2619.747267 Eh
Sum of electronic and thermal Enthalpies -2619.746323 Eh
Sum of electronic and thermal Free Energies -2619.904203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9344 -2.6475 0.4886 3.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.8327 -321.5700 -340.1501 -4.1423 1.6193 3.8890

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