GENERAL INFO

Title: /3e-cymephos/3e-cymephos-01-rxt 3e-cymephos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1282
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO4PPd
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: -2151.98676215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2404 -0.7146 2.6678 5.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1930 -259.2249 -264.4918 4.6861 4.4520 -2.2746

JOB |

Energies

Energy Value Units
SCF Done: -2151.98676215 Eh
Zero-point correction 0.705643 Eh
Thermal correction to Energy 0.747842 Eh
Thermal correction to Enthalpy 0.748786 Eh
Thermal correction to Gibbs Free Energy 0.630610 Eh
Sum of electronic and zero-point Energies -2151.281119 Eh
Sum of electronic and thermal Energies -2151.238920 Eh
Sum of electronic and thermal Enthalpies -2151.237976 Eh
Sum of electronic and thermal Free Energies -2151.356152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2403 -0.7146 2.6678 5.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1930 -259.2247 -264.4916 4.6863 4.4522 -2.2746

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