GENERAL INFO

Title: /3v-tbudavephos/3v-tbudavephos-12-ts-rxt-t1/3v-tbudavephos-12-ts-rxt-t1-opt 3v-tbudavephos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3687
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H43BNO4PPd
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: -2091.86129257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5247 2.1023 3.5371 6.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1624 -236.7373 -258.8104 4.6095 2.2293 5.9985

JOB |

Energies

Energy Value Units
SCF Done: -2091.86129257 Eh
Zero-point correction 0.674030 Eh
Thermal correction to Energy 0.717021 Eh
Thermal correction to Enthalpy 0.717965 Eh
Thermal correction to Gibbs Free Energy 0.602079 Eh
Sum of electronic and zero-point Energies -2091.187262 Eh
Sum of electronic and thermal Energies -2091.144271 Eh
Sum of electronic and thermal Enthalpies -2091.143327 Eh
Sum of electronic and thermal Free Energies -2091.259214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5248 2.1023 3.5371 6.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1626 -236.7374 -258.8106 4.6095 2.2292 5.9985

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