GENERAL INFO

Title: /3e-pcy3/3e-pcy3-45-p1-h2o/3e-pcy3-45-p1-h2o-opt 3e-pcy3-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4833
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H76O2P2Pd
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: -2755.53707739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2715 6.6298 -1.2237 7.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.9897 -357.9264 -340.9849 6.1799 -1.6272 0.4201

JOB |

Energies

Energy Value Units
SCF Done: -2755.53707739 Eh
Zero-point correction 1.115056 Eh
Thermal correction to Energy 1.170972 Eh
Thermal correction to Enthalpy 1.171916 Eh
Thermal correction to Gibbs Free Energy 1.025009 Eh
Sum of electronic and zero-point Energies -2754.422022 Eh
Sum of electronic and thermal Energies -2754.366105 Eh
Sum of electronic and thermal Enthalpies -2754.365161 Eh
Sum of electronic and thermal Free Energies -2754.512068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2715 6.6298 -1.2237 7.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.9889 -357.9263 -340.9847 6.1799 -1.6268 0.4201

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