GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-53-ts-ref/3h-ptbu3-53-ts-ref-opt 3h-ptbu3-53-ts-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4601
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H37O4PPd
Calculation type: Geometry optimization Minimum
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: -1400.06822888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2994 0.1060 0.8916 3.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1224 -166.0455 -159.1435 0.8215 4.5844 1.5256

JOB |

Energies

Energy Value Units
SCF Done: -1400.06822888 Eh
Zero-point correction 0.506115 Eh
Thermal correction to Energy 0.536513 Eh
Thermal correction to Enthalpy 0.537458 Eh
Thermal correction to Gibbs Free Energy 0.448681 Eh
Sum of electronic and zero-point Energies -1399.562114 Eh
Sum of electronic and thermal Energies -1399.531715 Eh
Sum of electronic and thermal Enthalpies -1399.530771 Eh
Sum of electronic and thermal Free Energies -1399.619548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2994 0.1059 0.8916 3.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1224 -166.0456 -159.1435 0.8215 4.5844 1.5256

Report data Creative Commons License
This HTML file Creative Commons License