GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee14-et1/3t-tbujohnphos-6omee14-et1-opt 3t_tbujohnphos_6omee14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5243
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: -2306.68187230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8943 -1.1875 -1.0182 4.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.8349 -266.1017 -278.3774 9.8696 3.5606 8.2280

JOB |

Energies

Energy Value Units
SCF Done: -2306.68187230 Eh
Zero-point correction 0.777786 Eh
Thermal correction to Energy 0.826494 Eh
Thermal correction to Enthalpy 0.827438 Eh
Thermal correction to Gibbs Free Energy 0.699351 Eh
Sum of electronic and zero-point Energies -2305.904086 Eh
Sum of electronic and thermal Energies -2305.855379 Eh
Sum of electronic and thermal Enthalpies -2305.854435 Eh
Sum of electronic and thermal Free Energies -2305.982521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8943 -1.1875 -1.0183 4.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.8351 -266.1019 -278.3774 9.8695 3.5606 8.2282

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