GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-19-t3/3f-pcy2tbu-19-t3-opt 3f-pcy2tbu-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4737
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H41O2PPd
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: -1632.69685518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0704 3.2768 0.6173 3.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9463 -204.8999 -203.7194 -0.2808 -1.7687 -0.6037

JOB |

Energies

Energy Value Units
SCF Done: -1632.69776948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4074 3.2164 0.9622 4.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9588 -204.2886 -205.3488 -0.8405 -2.4894 -1.4425

JOB |

Energies

Energy Value Units
SCF Done: -1632.69776948 Eh
Zero-point correction 0.604454 Eh
Thermal correction to Energy 0.638711 Eh
Thermal correction to Enthalpy 0.639655 Eh
Thermal correction to Gibbs Free Energy 0.538904 Eh
Sum of electronic and zero-point Energies -1632.093315 Eh
Sum of electronic and thermal Energies -1632.059058 Eh
Sum of electronic and thermal Enthalpies -1632.058114 Eh
Sum of electronic and thermal Free Energies -1632.158865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4074 3.2164 0.9622 4.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9586 -204.2886 -205.3488 -0.8406 -2.4893 -1.4426

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