GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-13-t1/3g-ptbu2cy-13-t1-opt 3g-ptbu2cy-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4695
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H40BO4PPd
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: -1731.14301315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0316 -1.6220 2.4273 4.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2723 -212.4298 -208.9558 13.5613 -7.6991 9.2259

JOB |

Energies

Energy Value Units
SCF Done: -1731.15465202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9868 -2.0241 -0.4811 4.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7350 -213.2685 -203.8816 14.1991 -3.8628 2.0472

JOB |

Energies

Energy Value Units
SCF Done: -1731.15465202 Eh
Zero-point correction 0.591292 Eh
Thermal correction to Energy 0.627891 Eh
Thermal correction to Enthalpy 0.628835 Eh
Thermal correction to Gibbs Free Energy 0.525316 Eh
Sum of electronic and zero-point Energies -1730.563360 Eh
Sum of electronic and thermal Energies -1730.526761 Eh
Sum of electronic and thermal Enthalpies -1730.525817 Eh
Sum of electronic and thermal Free Energies -1730.629336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9868 -2.0241 -0.4811 4.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7348 -213.2684 -203.8816 14.1991 -3.8628 2.0472

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