GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn01-rxt/3h-ptbu3-6cn01-rxt-opt 3h_ptbu3_6cn01_rxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5677
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H37BNO4PPd
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: -1745.94537211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1150 -0.2720 0.3861 8.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1426 -205.9046 -210.2104 -21.6395 20.4500 2.9312

JOB |

Energies

Energy Value Units
SCF Done: -1745.94537211 Eh
Zero-point correction 0.554948 Eh
Thermal correction to Energy 0.591880 Eh
Thermal correction to Enthalpy 0.592824 Eh
Thermal correction to Gibbs Free Energy 0.489271 Eh
Sum of electronic and zero-point Energies -1745.390424 Eh
Sum of electronic and thermal Energies -1745.353492 Eh
Sum of electronic and thermal Enthalpies -1745.352548 Eh
Sum of electronic and thermal Free Energies -1745.456101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1150 -0.2720 0.3862 8.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1426 -205.9046 -210.2103 -21.6395 20.4498 2.9313

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