GENERAL INFO

Title: /2g-pcy3/2g-pcy3-11-c4 2g-pcy3-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1843
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: -1709.98715239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3176 -4.4688 -1.5105 5.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7271 -210.4310 -216.7311 3.1403 1.0798 -10.6279

JOB |

Energies

Energy Value Units
SCF Done: -1709.98715239 Eh
Zero-point correction 0.643405 Eh
Thermal correction to Energy 0.677080 Eh
Thermal correction to Enthalpy 0.678024 Eh
Thermal correction to Gibbs Free Energy 0.579930 Eh
Sum of electronic and zero-point Energies -1709.343748 Eh
Sum of electronic and thermal Energies -1709.310072 Eh
Sum of electronic and thermal Enthalpies -1709.309128 Eh
Sum of electronic and thermal Free Energies -1709.407222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3176 -4.4689 -1.5105 5.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7271 -210.4310 -216.7310 3.1402 1.0797 -10.6280

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