GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-21-t4/3l-phdavephos-21-t4-opt 3l-phdavephos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4329
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H34NO2PPd
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: -2063.52104627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6231 0.8565 -2.1962 2.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9717 -241.2233 -252.9730 -6.6987 8.1026 -5.9940

JOB |

Energies

Energy Value Units
SCF Done: -2063.52519424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2890 0.3033 -2.3510 2.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6608 -239.3291 -252.8729 -6.6962 9.9279 -3.0034

JOB |

Energies

Energy Value Units
SCF Done: -2063.52519424 Eh
Zero-point correction 0.589866 Eh
Thermal correction to Energy 0.628927 Eh
Thermal correction to Enthalpy 0.629871 Eh
Thermal correction to Gibbs Free Energy 0.517899 Eh
Sum of electronic and zero-point Energies -2062.935329 Eh
Sum of electronic and thermal Energies -2062.896268 Eh
Sum of electronic and thermal Enthalpies -2062.895323 Eh
Sum of electronic and thermal Free Energies -2063.007295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2890 0.3033 -2.3511 2.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6607 -239.3291 -252.8728 -6.6962 9.9279 -3.0034

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