GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn21-t4/3t-tbujohnphos-6cn21-t4-opt 3t_tbujohnphos_6cn21_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5339
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: -1874.51903520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5021 -0.5615 2.0206 6.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1735 -214.2424 -252.1926 0.0403 -24.4219 -2.0012

JOB |

Energies

Energy Value Units
SCF Done: -1874.51903520 Eh
Zero-point correction 0.577455 Eh
Thermal correction to Energy 0.615884 Eh
Thermal correction to Enthalpy 0.616828 Eh
Thermal correction to Gibbs Free Energy 0.509436 Eh
Sum of electronic and zero-point Energies -1873.941580 Eh
Sum of electronic and thermal Energies -1873.903151 Eh
Sum of electronic and thermal Enthalpies -1873.902207 Eh
Sum of electronic and thermal Free Energies -1874.009599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5021 -0.5615 2.0205 6.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1735 -214.2425 -252.1926 0.0403 -24.4218 -2.0012

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