GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne14-et1/3t-tbujohnphos-6cne14-et1-opt 3t_tbujohnphos_6cne14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5317
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: -2284.44392222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4069 5.8982 0.0386 7.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.4408 -342.2051 -272.4312 -0.7292 2.3422 -0.5391

JOB |

Energies

Energy Value Units
SCF Done: -2284.44392222 Eh
Zero-point correction 0.744909 Eh
Thermal correction to Energy 0.792905 Eh
Thermal correction to Enthalpy 0.793849 Eh
Thermal correction to Gibbs Free Energy 0.667023 Eh
Sum of electronic and zero-point Energies -2283.699013 Eh
Sum of electronic and thermal Energies -2283.651017 Eh
Sum of electronic and thermal Enthalpies -2283.650073 Eh
Sum of electronic and thermal Free Energies -2283.776899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4069 5.8983 0.0386 7.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.4407 -342.2052 -272.4310 -0.7293 2.3422 -0.5390

Report data Creative Commons License
This HTML file Creative Commons License