GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee16-et2/3t-tbujohnphos-6omee16-et2-opt 3t_tbujohnphos_6omee16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5239
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: -2306.68824471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8644 -4.3542 -1.8135 5.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6952 -276.2708 -281.4838 -17.2141 -8.1787 0.7373

JOB |

Energies

Energy Value Units
SCF Done: -2306.68824471 Eh
Zero-point correction 0.777528 Eh
Thermal correction to Energy 0.826985 Eh
Thermal correction to Enthalpy 0.827929 Eh
Thermal correction to Gibbs Free Energy 0.695617 Eh
Sum of electronic and zero-point Energies -2305.910717 Eh
Sum of electronic and thermal Energies -2305.861260 Eh
Sum of electronic and thermal Enthalpies -2305.860315 Eh
Sum of electronic and thermal Free Energies -2305.992628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8644 -4.3541 -1.8135 5.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6953 -276.2708 -281.4838 -17.2141 -8.1786 0.7373

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