GENERAL INFO

Title: /2g-pcy3/2g-pcy3-09-c3 2g-pcy3-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1847
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H43O2PPd
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: -1710.01049046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8741 -2.6746 -3.4301 5.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8415 -215.1184 -222.9049 1.6011 -3.2404 -8.6521

JOB |

Energies

Energy Value Units
SCF Done: -1710.01049046 Eh
Zero-point correction 0.641671 Eh
Thermal correction to Energy 0.675792 Eh
Thermal correction to Enthalpy 0.676736 Eh
Thermal correction to Gibbs Free Energy 0.575436 Eh
Sum of electronic and zero-point Energies -1709.368819 Eh
Sum of electronic and thermal Energies -1709.334698 Eh
Sum of electronic and thermal Enthalpies -1709.333754 Eh
Sum of electronic and thermal Free Energies -1709.435054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8741 -2.6746 -3.4301 5.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8417 -215.1184 -222.9050 1.6011 -3.2403 -8.6522

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