GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-29-ts-xa-t3 3o-tbubrettphos-29-ts-xa-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2250
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H59O4PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2364.14186858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2435 1.2033 -1.7137 6.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3751 -288.1561 -322.9668 8.3721 -7.8786 -1.5750

JOB |

Energies

Energy Value Units
SCF Done: -2364.14186858 Eh
Zero-point correction 0.885381 Eh
Thermal correction to Energy 0.940525 Eh
Thermal correction to Enthalpy 0.941469 Eh
Thermal correction to Gibbs Free Energy 0.799346 Eh
Sum of electronic and zero-point Energies -2363.256487 Eh
Sum of electronic and thermal Energies -2363.201343 Eh
Sum of electronic and thermal Enthalpies -2363.200399 Eh
Sum of electronic and thermal Free Energies -2363.342522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2435 1.2033 -1.7137 6.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3751 -288.1562 -322.9667 8.3721 -7.8786 -1.5750

JOB |

Energies

Energy Value Units
SCF Done: -2364.14685661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6526 2.3198 -2.1327 6.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.2122 -286.9015 -319.6336 8.7660 -10.2623 -3.8208

JOB |

Energies

Energy Value Units
SCF Done: -2364.14685661 Eh
Zero-point correction 0.885767 Eh
Thermal correction to Energy 0.940586 Eh
Thermal correction to Enthalpy 0.941530 Eh
Thermal correction to Gibbs Free Energy 0.801017 Eh
Sum of electronic and zero-point Energies -2363.261089 Eh
Sum of electronic and thermal Energies -2363.206271 Eh
Sum of electronic and thermal Enthalpies -2363.205327 Eh
Sum of electronic and thermal Free Energies -2363.345840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6526 2.3198 -2.1327 6.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.2122 -286.9016 -319.6337 8.7658 -10.2622 -3.8208

Report data Creative Commons License
This HTML file Creative Commons License