GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-11-c4/9e-pcbu3-11-c4-opt 9e-pcbu3-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2971
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H31O2PPd
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: -1474.48127056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4288 -3.2471 -4.0609 5.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0075 -173.3099 -180.0839 -5.7566 1.5935 -3.0823

JOB |

Energies

Energy Value Units
SCF Done: -1474.48127056 Eh
Zero-point correction 0.470270 Eh
Thermal correction to Energy 0.498500 Eh
Thermal correction to Enthalpy 0.499445 Eh
Thermal correction to Gibbs Free Energy 0.411559 Eh
Sum of electronic and zero-point Energies -1474.011001 Eh
Sum of electronic and thermal Energies -1473.982770 Eh
Sum of electronic and thermal Enthalpies -1473.981826 Eh
Sum of electronic and thermal Free Energies -1474.069712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4288 -3.2471 -4.0608 5.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0075 -173.3098 -180.0839 -5.7566 1.5935 -3.0822

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