GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn07-ts-c2-c3/3h-ptbu3-6cn07-ts-c2-c3-opt 3h_ptbu3_6cn07_ts_c2_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5665
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H39BNO5PPd
Calculation type: Geometry optimization TS
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: -1822.28021875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9690 3.7331 -0.1683 8.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3314 -212.4789 -209.7556 -7.8264 -5.6768 0.5651

JOB |

Energies

Energy Value Units
SCF Done: -1822.28021875 Eh
Zero-point correction 0.579750 Eh
Thermal correction to Energy 0.618436 Eh
Thermal correction to Enthalpy 0.619381 Eh
Thermal correction to Gibbs Free Energy 0.513117 Eh
Sum of electronic and zero-point Energies -1821.700468 Eh
Sum of electronic and thermal Energies -1821.661782 Eh
Sum of electronic and thermal Enthalpies -1821.660838 Eh
Sum of electronic and thermal Free Energies -1821.767102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9690 3.7332 -0.1682 8.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3313 -212.4789 -209.7556 -7.8264 -5.6767 0.5651

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