GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee01-ecrxt/3t-tbujohnphos-6omee01-ecrxt-opt 3t_tbujohnphos_6omee01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5263
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H50BO5PPd
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: -2306.66954746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1808 -0.1891 3.0164 6.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4319 -282.9532 -282.0193 11.3067 -16.5499 -5.3548

JOB |

Energies

Energy Value Units
SCF Done: -2306.66954746 Eh
Zero-point correction 0.778151 Eh
Thermal correction to Energy 0.826919 Eh
Thermal correction to Enthalpy 0.827863 Eh
Thermal correction to Gibbs Free Energy 0.698453 Eh
Sum of electronic and zero-point Energies -2305.891397 Eh
Sum of electronic and thermal Energies -2305.842628 Eh
Sum of electronic and thermal Enthalpies -2305.841684 Eh
Sum of electronic and thermal Free Energies -2305.971094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1808 -0.1891 3.0164 6.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4320 -282.9531 -282.0194 11.3069 -16.5499 -5.3548

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