GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-11-c4/3t-tbujohnphos-11-c4-opt 3t-tbujohnphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3839
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H37O2PPd
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: -1782.42498095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7100 -3.4528 2.8017 5.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1775 -221.7491 -219.7876 -0.5315 6.1925 5.3632

JOB |

Energies

Energy Value Units
SCF Done: -1782.42498095 Eh
Zero-point correction 0.579331 Eh
Thermal correction to Energy 0.615635 Eh
Thermal correction to Enthalpy 0.616579 Eh
Thermal correction to Gibbs Free Energy 0.514536 Eh
Sum of electronic and zero-point Energies -1781.845650 Eh
Sum of electronic and thermal Energies -1781.809346 Eh
Sum of electronic and thermal Enthalpies -1781.808402 Eh
Sum of electronic and thermal Free Energies -1781.910445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7100 -3.4527 2.8017 5.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1775 -221.7491 -219.7875 -0.5315 6.1925 5.3632

Report data Creative Commons License
This HTML file Creative Commons License