GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-05-c2 2j-ptbu3-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1662
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H38BO4PPd
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: -1653.90323668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3670 -4.5421 0.1055 5.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3383 -203.4432 -192.0382 -6.6333 -0.5700 2.6032

JOB |

Energies

Energy Value Units
SCF Done: -1653.90323668 Eh
Zero-point correction 0.556503 Eh
Thermal correction to Energy 0.591741 Eh
Thermal correction to Enthalpy 0.592685 Eh
Thermal correction to Gibbs Free Energy 0.492811 Eh
Sum of electronic and zero-point Energies -1653.346733 Eh
Sum of electronic and thermal Energies -1653.311496 Eh
Sum of electronic and thermal Enthalpies -1653.310552 Eh
Sum of electronic and thermal Free Energies -1653.410425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3670 -4.5421 0.1055 5.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3379 -203.4431 -192.0382 -6.6333 -0.5702 2.6032

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