GENERAL INFO

Title: /3e-pcy3/3e-pcy3-51-tl-ref/3e-pcy3-51-tl-ref-opt 3e-pcy3-51-tl-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4821
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H68O2P2Pd
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: -2370.37673870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0002 0.0004 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.9740 -285.9669 -294.8355 -1.7898 2.8524 0.4994

JOB |

Energies

Energy Value Units
SCF Done: -2370.37673870 Eh
Zero-point correction 0.967396 Eh
Thermal correction to Energy 1.014944 Eh
Thermal correction to Enthalpy 1.015888 Eh
Thermal correction to Gibbs Free Energy 0.885640 Eh
Sum of electronic and zero-point Energies -2369.409343 Eh
Sum of electronic and thermal Energies -2369.361795 Eh
Sum of electronic and thermal Enthalpies -2369.360850 Eh
Sum of electronic and thermal Free Energies -2369.491099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0002 0.0004 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.9740 -285.9669 -294.8354 -1.7898 2.8524 0.4993

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