GENERAL INFO

Title: /2i-ptbu2cy/2i-ptbu2cy-18-t3-boh3 2i-ptbu2cy-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2562
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H42BO5PPd
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: -1807.47672226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7772 -3.6818 -1.1884 4.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6969 -214.2573 -211.7157 2.9788 0.8496 6.1023

JOB |

Energies

Energy Value Units
SCF Done: -1807.47691465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7343 -3.6229 -1.2461 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6130 -214.3904 -211.8404 3.0640 1.1529 5.7400

JOB |

Energies

Energy Value Units
SCF Done: -1807.47691465 Eh
Zero-point correction 0.617335 Eh
Thermal correction to Energy 0.656139 Eh
Thermal correction to Enthalpy 0.657084 Eh
Thermal correction to Gibbs Free Energy 0.548393 Eh
Sum of electronic and zero-point Energies -1806.859580 Eh
Sum of electronic and thermal Energies -1806.820775 Eh
Sum of electronic and thermal Enthalpies -1806.819831 Eh
Sum of electronic and thermal Free Energies -1806.928522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7343 -3.6229 -1.2461 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6133 -214.3905 -211.8405 3.0640 1.1530 5.7400

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