GENERAL INFO

Title: /3c-phdavephos/3c-phdavephos-02-ts-rxt-c1 3c-phdavephos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1420
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H35BNO4PPd
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: -2239.23444195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2897 -3.3012 0.0288 5.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.4352 -266.9667 -261.7542 11.1076 -0.7512 -7.5690

JOB |

Energies

Energy Value Units
SCF Done: -2239.23444195 Eh
Zero-point correction 0.613973 Eh
Thermal correction to Energy 0.655231 Eh
Thermal correction to Enthalpy 0.656175 Eh
Thermal correction to Gibbs Free Energy 0.540857 Eh
Sum of electronic and zero-point Energies -2238.620469 Eh
Sum of electronic and thermal Energies -2238.579211 Eh
Sum of electronic and thermal Enthalpies -2238.578267 Eh
Sum of electronic and thermal Free Energies -2238.693585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2897 -3.3012 0.0288 5.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.4354 -266.9667 -261.7542 11.1076 -0.7512 -7.5690

Report data Creative Commons License
This HTML file Creative Commons License