GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome19-t3/3e-pcy3-6ome19-t3-opt 3e_pcy3_6ome19_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5715
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H45O3PPd
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: -1824.29327411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3076 2.3607 0.7517 3.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6289 -225.9284 -232.3578 6.7275 -8.1250 -4.5880

JOB |

Energies

Energy Value Units
SCF Done: -1824.29327411 Eh
Zero-point correction 0.673095 Eh
Thermal correction to Energy 0.710669 Eh
Thermal correction to Enthalpy 0.711613 Eh
Thermal correction to Gibbs Free Energy 0.601013 Eh
Sum of electronic and zero-point Energies -1823.620179 Eh
Sum of electronic and thermal Energies -1823.582606 Eh
Sum of electronic and thermal Enthalpies -1823.581661 Eh
Sum of electronic and thermal Free Energies -1823.692262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3076 2.3607 0.7517 3.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6294 -225.9285 -232.3578 6.7277 -8.1249 -4.5880

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