GENERAL INFO

Title: /3r-xphos/3r-xphos-04-ts-c1-c2/3r-xphos-04-ts-c1-c2-opt 3r-xphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3985
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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: -2465.83338583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 3.2128 -3.7023 5.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6396 -320.6171 -322.4390 -2.1338 5.3309 8.0439

JOB |

Energies

Energy Value Units
SCF Done: -2465.83338583 Eh
Zero-point correction 0.923278 Eh
Thermal correction to Energy 0.976434 Eh
Thermal correction to Enthalpy 0.977378 Eh
Thermal correction to Gibbs Free Energy 0.840265 Eh
Sum of electronic and zero-point Energies -2464.910108 Eh
Sum of electronic and thermal Energies -2464.856952 Eh
Sum of electronic and thermal Enthalpies -2464.856008 Eh
Sum of electronic and thermal Free Energies -2464.993121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 3.2128 -3.7023 5.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6396 -320.6171 -322.4390 -2.1337 5.3309 8.0439

JOB |

Energies

Energy Value Units
SCF Done: -2465.83102276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6945 4.3222 -3.8539 6.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.2553 -321.5788 -320.0888 1.5446 2.1105 7.8170

JOB |

Energies

Energy Value Units
SCF Done: -2465.83102276 Eh
Zero-point correction 0.924000 Eh
Thermal correction to Energy 0.976746 Eh
Thermal correction to Enthalpy 0.977691 Eh
Thermal correction to Gibbs Free Energy 0.842257 Eh
Sum of electronic and zero-point Energies -2464.907023 Eh
Sum of electronic and thermal Energies -2464.854276 Eh
Sum of electronic and thermal Enthalpies -2464.853332 Eh
Sum of electronic and thermal Free Energies -2464.988765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6945 4.3222 -3.8539 6.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.2553 -321.5788 -320.0888 1.5446 2.1104 7.8171

Report data Creative Commons License
This HTML file Creative Commons License