GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-03-c1/3t-tbujohnphos-03-c1-opt 3t-tbujohnphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3855
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H38BO4PPd
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: -1958.16075989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0133 2.5687 -3.3607 7.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.8647 -225.8218 -236.3178 -4.4078 6.3023 -1.4328

JOB |

Energies

Energy Value Units
SCF Done: -1958.16075989 Eh
Zero-point correction 0.603533 Eh
Thermal correction to Energy 0.643042 Eh
Thermal correction to Enthalpy 0.643986 Eh
Thermal correction to Gibbs Free Energy 0.536073 Eh
Sum of electronic and zero-point Energies -1957.557227 Eh
Sum of electronic and thermal Energies -1957.517718 Eh
Sum of electronic and thermal Enthalpies -1957.516773 Eh
Sum of electronic and thermal Free Energies -1957.624687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0133 2.5687 -3.3607 7.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.8648 -225.8218 -236.3178 -4.4079 6.3022 -1.4328

Report data Creative Commons License
This HTML file Creative Commons License