GENERAL INFO

Title: /2f-pcpt3/2f-pcpt3-11-c4 2f-pcpt3-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1902
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H37O2PPd
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: -1592.26674186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5226 -1.5498 4.4329 5.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1656 -194.0002 -198.3798 5.2114 6.0093 3.2835

JOB |

Energies

Energy Value Units
SCF Done: -1592.26674186 Eh
Zero-point correction 0.557614 Eh
Thermal correction to Energy 0.588423 Eh
Thermal correction to Enthalpy 0.589367 Eh
Thermal correction to Gibbs Free Energy 0.496893 Eh
Sum of electronic and zero-point Energies -1591.709128 Eh
Sum of electronic and thermal Energies -1591.678319 Eh
Sum of electronic and thermal Enthalpies -1591.677375 Eh
Sum of electronic and thermal Free Energies -1591.769849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5226 -1.5498 4.4329 5.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1656 -194.0001 -198.3798 5.2113 6.0092 3.2834

Report data Creative Commons License
This HTML file Creative Commons License