GENERAL INFO

Title: /3c-pipr3/3c-pipr3-21-t4/3c-pipr3-21-t4-opt 3c-pipr3-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4991
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H31O2PPd
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: -1360.45870686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2810 1.1798 -1.2023 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2608 -154.4841 -168.5150 -1.6048 1.7546 -1.0942

JOB |

Energies

Energy Value Units
SCF Done: -1360.45870686 Eh
Zero-point correction 0.448407 Eh
Thermal correction to Energy 0.477597 Eh
Thermal correction to Enthalpy 0.478541 Eh
Thermal correction to Gibbs Free Energy 0.389117 Eh
Sum of electronic and zero-point Energies -1360.010300 Eh
Sum of electronic and thermal Energies -1359.981110 Eh
Sum of electronic and thermal Enthalpies -1359.980166 Eh
Sum of electronic and thermal Free Energies -1360.069590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2810 1.1798 -1.2022 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2609 -154.4841 -168.5150 -1.6048 1.7546 -1.0942

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