GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-42-p1 9e-pcbu3-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/427
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H50OP2Pd
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: -2208.22006989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4364 -4.3289 -1.1639 5.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2084 -259.3539 -257.0753 -2.6423 2.8517 -2.0853

JOB |

Energies

Energy Value Units
SCF Done: -2208.22006989 Eh
Zero-point correction 0.744313 Eh
Thermal correction to Energy 0.786454 Eh
Thermal correction to Enthalpy 0.787398 Eh
Thermal correction to Gibbs Free Energy 0.667437 Eh
Sum of electronic and zero-point Energies -2207.475757 Eh
Sum of electronic and thermal Energies -2207.433616 Eh
Sum of electronic and thermal Enthalpies -2207.432672 Eh
Sum of electronic and thermal Free Energies -2207.552633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4364 -4.3288 -1.1639 5.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2082 -259.3538 -257.0753 -2.6423 2.8518 -2.0853

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