GENERAL INFO

Title: /3e-pcy3/3e-pcy3-19-t3/3e-pcy3-19-t3-opt 3e-pcy3-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4859
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: -1709.97724038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4613 3.1391 0.3155 4.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6226 -213.0450 -221.8247 -1.2444 -2.4235 -4.0693

JOB |

Energies

Energy Value Units
SCF Done: -1709.97724038 Eh
Zero-point correction 0.641683 Eh
Thermal correction to Energy 0.676603 Eh
Thermal correction to Enthalpy 0.677547 Eh
Thermal correction to Gibbs Free Energy 0.573019 Eh
Sum of electronic and zero-point Energies -1709.335558 Eh
Sum of electronic and thermal Energies -1709.300637 Eh
Sum of electronic and thermal Enthalpies -1709.299693 Eh
Sum of electronic and thermal Free Energies -1709.404221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4613 3.1391 0.3155 4.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6225 -213.0450 -221.8247 -1.2444 -2.4235 -4.0693

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