GENERAL INFO

Title: /3p-sphos/3p-sphos-19-t3/3p-sphos-19-t3-opt 3p-sphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4063
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: -2165.64553215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8450 3.7978 1.3558 4.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9577 -265.6980 -262.0531 -4.1456 3.7865 2.7865

JOB |

Energies

Energy Value Units
SCF Done: -2165.64553215 Eh
Zero-point correction 0.716979 Eh
Thermal correction to Energy 0.759904 Eh
Thermal correction to Enthalpy 0.760849 Eh
Thermal correction to Gibbs Free Energy 0.641327 Eh
Sum of electronic and zero-point Energies -2164.928553 Eh
Sum of electronic and thermal Energies -2164.885628 Eh
Sum of electronic and thermal Enthalpies -2164.884684 Eh
Sum of electronic and thermal Free Energies -2165.004205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8450 3.7978 1.3558 4.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9570 -265.6980 -262.0530 -4.1457 3.7864 2.7865

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