GENERAL INFO

Title: /3v-tbudavephos/3v-tbudavephos-23-ts-c5-c6/3v-tbudavephos-23-ts-c5-c6-opt 3v-tbudavephos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3665
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H45BNO5PPd
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: -2168.16721191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4259 2.7678 4.9179 6.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0831 -259.2320 -265.2587 -7.3825 10.7442 -0.8442

JOB |

Energies

Energy Value Units
SCF Done: -2168.16721191 Eh
Zero-point correction 0.695086 Eh
Thermal correction to Energy 0.739955 Eh
Thermal correction to Enthalpy 0.740900 Eh
Thermal correction to Gibbs Free Energy 0.621519 Eh
Sum of electronic and zero-point Energies -2167.472126 Eh
Sum of electronic and thermal Energies -2167.427256 Eh
Sum of electronic and thermal Enthalpies -2167.426312 Eh
Sum of electronic and thermal Free Energies -2167.545693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4259 2.7678 4.9179 6.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0832 -259.2320 -265.2588 -7.3824 10.7442 -0.8443

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