GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-72-ts-c2-naphboh2-hc1 2j-ptbu3-72-ts-c2-naphboh2-hc1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2552
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H47B2O6PPd
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: -2214.77121489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6898 -8.0602 -2.2152 9.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.0682 -286.0430 -261.6830 -30.3196 -8.2226 -4.1235

JOB |

Energies

Energy Value Units
SCF Done: -2214.77121489 Eh
Zero-point correction 0.725092 Eh
Thermal correction to Energy 0.771604 Eh
Thermal correction to Enthalpy 0.772548 Eh
Thermal correction to Gibbs Free Energy 0.646948 Eh
Sum of electronic and zero-point Energies -2214.046122 Eh
Sum of electronic and thermal Energies -2213.999611 Eh
Sum of electronic and thermal Enthalpies -2213.998667 Eh
Sum of electronic and thermal Free Energies -2214.124266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6898 -8.0602 -2.2153 9.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.0680 -286.0430 -261.6830 -30.3196 -8.2226 -4.1235

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