GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne07-ts-ec2-ec3/3h-ptbu3-6cne07-ts-ec2-ec3-opt 3h_ptbu3_6cne07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5623
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H49BNO5PPd
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: -2056.47012023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2287 -7.0654 -0.7767 7.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2455 -274.2228 -251.2636 42.1769 -8.7948 2.2665

JOB |

Energies

Energy Value Units
SCF Done: -2056.47012023 Eh
Zero-point correction 0.721166 Eh
Thermal correction to Energy 0.767063 Eh
Thermal correction to Enthalpy 0.768007 Eh
Thermal correction to Gibbs Free Energy 0.646086 Eh
Sum of electronic and zero-point Energies -2055.748954 Eh
Sum of electronic and thermal Energies -2055.703057 Eh
Sum of electronic and thermal Enthalpies -2055.702113 Eh
Sum of electronic and thermal Free Energies -2055.824034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2288 -7.0654 -0.7767 7.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2457 -274.2230 -251.2637 42.1770 -8.7948 2.2665

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