GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome05-c2/3h-ptbu3-6ome05-c2-opt 3h_ptbu3_6ome05_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5595
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H40BO5PPd
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: -1768.21707682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8822 -4.7201 1.4892 5.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4330 -215.8130 -203.0030 -6.9213 -11.3244 1.7672

JOB |

Energies

Energy Value Units
SCF Done: -1768.21707682 Eh
Zero-point correction 0.587539 Eh
Thermal correction to Energy 0.625579 Eh
Thermal correction to Enthalpy 0.626523 Eh
Thermal correction to Gibbs Free Energy 0.520130 Eh
Sum of electronic and zero-point Energies -1767.629538 Eh
Sum of electronic and thermal Energies -1767.591498 Eh
Sum of electronic and thermal Enthalpies -1767.590554 Eh
Sum of electronic and thermal Free Energies -1767.696947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8822 -4.7201 1.4892 5.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4331 -215.8130 -203.0029 -6.9213 -11.3242 1.7673

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