GENERAL INFO

Title: /9h-pme3/9h-pme3-45-p1-h2o/9h-pme3-45-p1-h2o-opt 9h-pme3-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2757
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H28O2P2Pd
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: -1585.70299376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4089 -3.9831 0.2497 5.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6203 -148.0770 -154.3092 3.3475 -5.2580 -5.4121

JOB |

Energies

Energy Value Units
SCF Done: -1585.70299376 Eh
Zero-point correction 0.393999 Eh
Thermal correction to Energy 0.423075 Eh
Thermal correction to Enthalpy 0.424019 Eh
Thermal correction to Gibbs Free Energy 0.334234 Eh
Sum of electronic and zero-point Energies -1585.308995 Eh
Sum of electronic and thermal Energies -1585.279919 Eh
Sum of electronic and thermal Enthalpies -1585.278975 Eh
Sum of electronic and thermal Free Energies -1585.368760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4089 -3.9831 0.2497 5.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6200 -148.0770 -154.3092 3.3475 -5.2581 -5.4121

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