GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn17-ts-t2-t3/3h-ptbu3-6cn17-ts-t2-t3-opt 3h_ptbu3_6cn17_ts_t2_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5645
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: -1822.23710819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8307 -1.7560 0.6408 8.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.5828 -220.9095 -200.4224 0.0972 6.7278 5.7640

JOB |

Energies

Energy Value Units
SCF Done: -1822.23710819 Eh
Zero-point correction 0.576619 Eh
Thermal correction to Energy 0.617332 Eh
Thermal correction to Enthalpy 0.618276 Eh
Thermal correction to Gibbs Free Energy 0.506203 Eh
Sum of electronic and zero-point Energies -1821.660489 Eh
Sum of electronic and thermal Energies -1821.619776 Eh
Sum of electronic and thermal Enthalpies -1821.618832 Eh
Sum of electronic and thermal Free Energies -1821.730906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8307 -1.7560 0.6408 8.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.5828 -220.9095 -200.4224 0.0972 6.7278 5.7640

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