GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn02-ts-rxt-c1/3h-ptbu3-6cn02-ts-rxt-c1-opt 3h_ptbu3_6cn02_ts_rxt_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5675
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H37BNO4PPd
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: -1745.91866422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1228 1.8944 -1.3805 5.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0981 -227.3467 -200.7369 23.7916 -4.2697 10.3464

JOB |

Energies

Energy Value Units
SCF Done: -1745.91866422 Eh
Zero-point correction 0.552886 Eh
Thermal correction to Energy 0.589849 Eh
Thermal correction to Enthalpy 0.590793 Eh
Thermal correction to Gibbs Free Energy 0.488386 Eh
Sum of electronic and zero-point Energies -1745.365779 Eh
Sum of electronic and thermal Energies -1745.328815 Eh
Sum of electronic and thermal Enthalpies -1745.327871 Eh
Sum of electronic and thermal Free Energies -1745.430278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1228 1.8944 -1.3804 5.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0981 -227.3467 -200.7369 23.7916 -4.2697 10.3464

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