GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne16-et2/3t-tbujohnphos-6cne16-et2-opt 3t_tbujohnphos_6cne16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5313
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
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: -2284.45449999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8917 -0.3787 -1.5616 9.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.4396 -296.0924 -275.2646 23.9603 -7.5987 1.3737

JOB |

Energies

Energy Value Units
SCF Done: -2284.45449999 Eh
Zero-point correction 0.744990 Eh
Thermal correction to Energy 0.793582 Eh
Thermal correction to Enthalpy 0.794527 Eh
Thermal correction to Gibbs Free Energy 0.663909 Eh
Sum of electronic and zero-point Energies -2283.709510 Eh
Sum of electronic and thermal Energies -2283.660918 Eh
Sum of electronic and thermal Enthalpies -2283.659973 Eh
Sum of electronic and thermal Free Energies -2283.790591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8916 -0.3787 -1.5617 9.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.4393 -296.0922 -275.2645 23.9601 -7.5988 1.3738

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