GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome11-c4/3e-pcy3-6ome11-c4-opt 3e_pcy3_6ome11_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5731
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: -1824.30481632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4544 -5.4721 -1.2816 6.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6416 -217.6257 -231.0420 12.0787 -1.6428 -10.5046

JOB |

Energies

Energy Value Units
SCF Done: -1824.30481632 Eh
Zero-point correction 0.674799 Eh
Thermal correction to Energy 0.711153 Eh
Thermal correction to Enthalpy 0.712097 Eh
Thermal correction to Gibbs Free Energy 0.608013 Eh
Sum of electronic and zero-point Energies -1823.630017 Eh
Sum of electronic and thermal Energies -1823.593664 Eh
Sum of electronic and thermal Enthalpies -1823.592719 Eh
Sum of electronic and thermal Free Energies -1823.696803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4544 -5.4721 -1.2816 6.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6418 -217.6258 -231.0421 12.0786 -1.6430 -10.5046

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