GENERAL INFO

Title: /3v-tbudavephos/3v-tbudavephos-25-ts-t5-t6/3v-tbudavephos-25-ts-t5-t6-opt 3v-tbudavephos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3661
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: -2168.17115515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6117 -0.3701 1.4059 1.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.3865 -267.7971 -261.5003 -2.8566 -1.4129 -0.2784

JOB |

Energies

Energy Value Units
SCF Done: -2168.17115515 Eh
Zero-point correction 0.694523 Eh
Thermal correction to Energy 0.740151 Eh
Thermal correction to Enthalpy 0.741095 Eh
Thermal correction to Gibbs Free Energy 0.619294 Eh
Sum of electronic and zero-point Energies -2167.476632 Eh
Sum of electronic and thermal Energies -2167.431005 Eh
Sum of electronic and thermal Enthalpies -2167.430060 Eh
Sum of electronic and thermal Free Energies -2167.551861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6117 -0.3701 1.4059 1.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.3865 -267.7971 -261.5004 -2.8567 -1.4128 -0.2784

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