GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-22-c5/3g-ptbu2cy-22-c5-opt 3g-ptbu2cy-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4677
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: -1807.49269086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6565 -4.4086 -0.9674 4.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9850 -214.9623 -214.4484 2.6267 2.7615 -4.0839

JOB |

Energies

Energy Value Units
SCF Done: -1807.49593062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2887 -6.0608 1.2293 6.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4023 -217.2516 -219.0544 12.9063 -2.5015 0.9088

JOB |

Energies

Energy Value Units
SCF Done: -1807.49593062 Eh
Zero-point correction 0.618137 Eh
Thermal correction to Energy 0.656900 Eh
Thermal correction to Enthalpy 0.657844 Eh
Thermal correction to Gibbs Free Energy 0.549887 Eh
Sum of electronic and zero-point Energies -1806.877793 Eh
Sum of electronic and thermal Energies -1806.839030 Eh
Sum of electronic and thermal Enthalpies -1806.838086 Eh
Sum of electronic and thermal Free Energies -1806.946043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2887 -6.0608 1.2293 6.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4027 -217.2518 -219.0545 12.9061 -2.5017 0.9087

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