GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn09-c3/3t-tbujohnphos-6cn09-c3-opt 3t_tbujohnphos_6cn09_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5363
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: -1874.53658756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0979 2.3337 -5.5958 10.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.0408 -225.7650 -234.3025 12.8294 17.6547 10.4122

JOB |

Energies

Energy Value Units
SCF Done: -1874.53658756 Eh
Zero-point correction 0.577718 Eh
Thermal correction to Energy 0.615834 Eh
Thermal correction to Enthalpy 0.616778 Eh
Thermal correction to Gibbs Free Energy 0.510113 Eh
Sum of electronic and zero-point Energies -1873.958869 Eh
Sum of electronic and thermal Energies -1873.920753 Eh
Sum of electronic and thermal Enthalpies -1873.919809 Eh
Sum of electronic and thermal Free Energies -1874.026474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0979 2.3337 -5.5958 10.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.0408 -225.7649 -234.3023 12.8294 17.6546 10.4122

Report data Creative Commons License
This HTML file Creative Commons License