GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne12-etrxt/3t-tbujohnphos-6cne12-etrxt-opt 3t_tbujohnphos_6cne12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5321
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: -2284.44719119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4592 -8.2180 -4.5048 11.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.1614 -358.0857 -276.7299 -30.0924 -0.1860 -17.6036

JOB |

Energies

Energy Value Units
SCF Done: -2284.44719119 Eh
Zero-point correction 0.745759 Eh
Thermal correction to Energy 0.793439 Eh
Thermal correction to Enthalpy 0.794383 Eh
Thermal correction to Gibbs Free Energy 0.667964 Eh
Sum of electronic and zero-point Energies -2283.701433 Eh
Sum of electronic and thermal Energies -2283.653752 Eh
Sum of electronic and thermal Enthalpies -2283.652808 Eh
Sum of electronic and thermal Free Energies -2283.779227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4592 -8.2181 -4.5048 11.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.1614 -358.0861 -276.7298 -30.0925 -0.1860 -17.6036

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