GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-68-ts-t4ob-t4-4mps/3y-me4tbuxphos-68-ts-t4ob-t4-4mps-opt 3y-me4tbuxphos-68-ts-t4ob-t4-4mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3323
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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: -2544.46572864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0176 -0.6222 2.3700 6.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.6579 -311.1645 -336.7025 -5.1261 -7.7424 -7.7764

JOB |

Energies

Energy Value Units
SCF Done: -2544.46572864 Eh
Zero-point correction 0.977623 Eh
Thermal correction to Energy 1.036964 Eh
Thermal correction to Enthalpy 1.037908 Eh
Thermal correction to Gibbs Free Energy 0.888449 Eh
Sum of electronic and zero-point Energies -2543.488105 Eh
Sum of electronic and thermal Energies -2543.428764 Eh
Sum of electronic and thermal Enthalpies -2543.427820 Eh
Sum of electronic and thermal Free Energies -2543.577279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0175 -0.6222 2.3700 6.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.6577 -311.1645 -336.7025 -5.1260 -7.7424 -7.7765

JOB |

Energies

Energy Value Units
SCF Done: -2544.47614568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3946 -1.0193 2.0150 5.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.6826 -311.3096 -335.7006 -4.8815 -9.2621 -5.9433

JOB |

Energies

Energy Value Units
SCF Done: -2544.47614568 Eh
Zero-point correction 0.979214 Eh
Thermal correction to Energy 1.039449 Eh
Thermal correction to Enthalpy 1.040393 Eh
Thermal correction to Gibbs Free Energy 0.889400 Eh
Sum of electronic and zero-point Energies -2543.496932 Eh
Sum of electronic and thermal Energies -2543.436696 Eh
Sum of electronic and thermal Enthalpies -2543.435752 Eh
Sum of electronic and thermal Free Energies -2543.586745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3946 -1.0194 2.0149 5.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.6828 -311.3097 -335.7006 -4.8814 -9.2620 -5.9434

Report data Creative Commons License
This HTML file Creative Commons License