GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee03-ec1/3t-tbujohnphos-6omee03-ec1-opt 3t_tbujohnphos_6omee03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5259
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: -2306.66422301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6783 1.9643 2.2357 8.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.7909 -280.4340 -282.6493 -11.6565 5.7270 4.5858

JOB |

Energies

Energy Value Units
SCF Done: -2306.66422301 Eh
Zero-point correction 0.777404 Eh
Thermal correction to Energy 0.826440 Eh
Thermal correction to Enthalpy 0.827384 Eh
Thermal correction to Gibbs Free Energy 0.698561 Eh
Sum of electronic and zero-point Energies -2305.886819 Eh
Sum of electronic and thermal Energies -2305.837783 Eh
Sum of electronic and thermal Enthalpies -2305.836839 Eh
Sum of electronic and thermal Free Energies -2305.965662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6784 1.9643 2.2357 8.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.7911 -280.4341 -282.6494 -11.6565 5.7269 4.5858

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