GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-25-ts-t5-t6/3l-phdavephos-25-ts-t5-t6-opt 3l-phdavephos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4321
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H37BNO5PPd
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: -2315.55067442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4334 -2.4549 0.1729 2.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3030 -280.8607 -273.2053 -1.7403 -0.1954 1.3769

JOB |

Energies

Energy Value Units
SCF Done: -2315.55067442 Eh
Zero-point correction 0.634061 Eh
Thermal correction to Energy 0.678143 Eh
Thermal correction to Enthalpy 0.679087 Eh
Thermal correction to Gibbs Free Energy 0.555621 Eh
Sum of electronic and zero-point Energies -2314.916614 Eh
Sum of electronic and thermal Energies -2314.872532 Eh
Sum of electronic and thermal Enthalpies -2314.871587 Eh
Sum of electronic and thermal Free Energies -2314.995054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4334 -2.4550 0.1730 2.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3032 -280.8608 -273.2055 -1.7403 -0.1956 1.3770

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