GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn14-ts-t1-t2/3h-ptbu3-6cn14-ts-t1-t2-opt 3h_ptbu3_6cn14_ts_t1_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5651
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: -1745.92384382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5249 1.3168 -0.0129 8.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1496 -222.6534 -206.8689 -16.8568 15.5762 15.9203

JOB |

Energies

Energy Value Units
SCF Done: -1745.92384382 Eh
Zero-point correction 0.552347 Eh
Thermal correction to Energy 0.589477 Eh
Thermal correction to Enthalpy 0.590421 Eh
Thermal correction to Gibbs Free Energy 0.487173 Eh
Sum of electronic and zero-point Energies -1745.371497 Eh
Sum of electronic and thermal Energies -1745.334367 Eh
Sum of electronic and thermal Enthalpies -1745.333423 Eh
Sum of electronic and thermal Free Energies -1745.436671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5249 1.3168 -0.0129 8.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1495 -222.6533 -206.8689 -16.8568 15.5763 15.9203

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