GENERAL INFO

Title: /3g-sphos/3g-sphos-21-t4 3g-sphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1172
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: -2165.65118903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8482 -0.1751 -0.2638 0.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7822 -258.7929 -263.5923 -2.3943 8.7225 3.7742

JOB |

Energies

Energy Value Units
SCF Done: -2165.65118903 Eh
Zero-point correction 0.717340 Eh
Thermal correction to Energy 0.760132 Eh
Thermal correction to Enthalpy 0.761076 Eh
Thermal correction to Gibbs Free Energy 0.641601 Eh
Sum of electronic and zero-point Energies -2164.933849 Eh
Sum of electronic and thermal Energies -2164.891057 Eh
Sum of electronic and thermal Enthalpies -2164.890113 Eh
Sum of electronic and thermal Free Energies -2165.009588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8482 -0.1751 -0.2638 0.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7825 -258.7932 -263.5924 -2.3944 8.7224 3.7740

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