GENERAL INFO

Title: /3o-davephos/3o-davephos-14-ts-t1-t2/3o-davephos-14-ts-t1-t2-opt 3o-davephos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4127
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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: -2246.43749201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3144 0.6357 0.1713 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3590 -270.7271 -283.9590 -3.4601 3.6575 4.2166

JOB |

Energies

Energy Value Units
SCF Done: -2246.43749201 Eh
Zero-point correction 0.747611 Eh
Thermal correction to Energy 0.792599 Eh
Thermal correction to Enthalpy 0.793543 Eh
Thermal correction to Gibbs Free Energy 0.670212 Eh
Sum of electronic and zero-point Energies -2245.689881 Eh
Sum of electronic and thermal Energies -2245.644893 Eh
Sum of electronic and thermal Enthalpies -2245.643949 Eh
Sum of electronic and thermal Free Energies -2245.767280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3144 0.6357 0.1712 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3588 -270.7271 -283.9590 -3.4600 3.6576 4.2166

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