GENERAL INFO

Title: /3i-pad3/3i-pad3-09-c3/3i-pad3-09-c3-opt 3i-pad3-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4541
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H55O2PPd
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: -2173.65966527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1471 0.4739 3.7701 4.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9237 -280.0356 -300.9901 -3.9444 5.6511 -0.6442

JOB |

Energies

Energy Value Units
SCF Done: -2173.65966527 Eh
Zero-point correction 0.855592 Eh
Thermal correction to Energy 0.894575 Eh
Thermal correction to Enthalpy 0.895519 Eh
Thermal correction to Gibbs Free Energy 0.787881 Eh
Sum of electronic and zero-point Energies -2172.804073 Eh
Sum of electronic and thermal Energies -2172.765090 Eh
Sum of electronic and thermal Enthalpies -2172.764146 Eh
Sum of electronic and thermal Free Energies -2172.871784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1471 0.4739 3.7701 4.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9238 -280.0355 -300.9899 -3.9444 5.6511 -0.6442

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