GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn19-t3/3t-tbujohnphos-6cn19-t3-opt 3t_tbujohnphos_6cn19_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5343
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H36NO2PPd
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: -1874.51811500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7466 2.1051 1.6520 9.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.7233 -228.9169 -230.6062 -0.5307 11.1152 -2.2612

JOB |

Energies

Energy Value Units
SCF Done: -1874.51811500 Eh
Zero-point correction 0.578000 Eh
Thermal correction to Energy 0.616303 Eh
Thermal correction to Enthalpy 0.617247 Eh
Thermal correction to Gibbs Free Energy 0.509709 Eh
Sum of electronic and zero-point Energies -1873.940115 Eh
Sum of electronic and thermal Energies -1873.901812 Eh
Sum of electronic and thermal Enthalpies -1873.900868 Eh
Sum of electronic and thermal Free Energies -1874.008406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7466 2.1051 1.6519 9.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.7234 -228.9169 -230.6061 -0.5306 11.1152 -2.2612

Report data Creative Commons License
This HTML file Creative Commons License