GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne03-ec1/3t-tbujohnphos-6cne03-ec1-opt 3t_tbujohnphos_6cne03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5333
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: -2284.42575780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6756 -3.6828 2.3310 5.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.9002 -321.5598 -276.6657 18.8056 1.3895 8.8046

JOB |

Energies

Energy Value Units
SCF Done: -2284.42575780 Eh
Zero-point correction 0.744593 Eh
Thermal correction to Energy 0.792874 Eh
Thermal correction to Enthalpy 0.793818 Eh
Thermal correction to Gibbs Free Energy 0.666271 Eh
Sum of electronic and zero-point Energies -2283.681165 Eh
Sum of electronic and thermal Energies -2283.632884 Eh
Sum of electronic and thermal Enthalpies -2283.631940 Eh
Sum of electronic and thermal Free Energies -2283.759487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6755 -3.6828 2.3310 5.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.9003 -321.5599 -276.6657 18.8057 1.3894 8.8046

Report data Creative Commons License
This HTML file Creative Commons License