GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-14-ts-t1-t2 9c-etjohnphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/556
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H30BO4PPd
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: -1801.24077069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9903 0.4740 -0.0314 4.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8186 -203.9985 -216.2557 -3.3105 -5.2928 5.8915

JOB |

Energies

Energy Value Units
SCF Done: -1801.24077069 Eh
Zero-point correction 0.492706 Eh
Thermal correction to Energy 0.527109 Eh
Thermal correction to Enthalpy 0.528053 Eh
Thermal correction to Gibbs Free Energy 0.426752 Eh
Sum of electronic and zero-point Energies -1800.748065 Eh
Sum of electronic and thermal Energies -1800.713662 Eh
Sum of electronic and thermal Enthalpies -1800.712717 Eh
Sum of electronic and thermal Free Energies -1800.814019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9903 0.4740 -0.0315 4.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8185 -203.9985 -216.2557 -3.3104 -5.2928 5.8915

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