GENERAL INFO

Title: /3p-sphos/3p-sphos-11-c4/3p-sphos-11-c4-opt 3p-sphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4079
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H45O4PPd
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: -2165.64275799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4944 2.1932 3.6682 4.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3111 -271.0372 -267.8242 5.8850 -3.2000 -1.3045

JOB |

Energies

Energy Value Units
SCF Done: -2165.64275799 Eh
Zero-point correction 0.718723 Eh
Thermal correction to Energy 0.760703 Eh
Thermal correction to Enthalpy 0.761647 Eh
Thermal correction to Gibbs Free Energy 0.646620 Eh
Sum of electronic and zero-point Energies -2164.924035 Eh
Sum of electronic and thermal Energies -2164.882055 Eh
Sum of electronic and thermal Enthalpies -2164.881111 Eh
Sum of electronic and thermal Free Energies -2164.996138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4943 2.1932 3.6682 4.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3111 -271.0372 -267.8243 5.8850 -3.1999 -1.3045

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