GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn11-c4/3t-tbujohnphos-6cn11-c4-opt 3t_tbujohnphos_6cn11_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5359
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: -1874.50169703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8938 -1.2217 1.0811 2.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.3987 -233.6131 -230.6579 -18.1684 21.4056 10.8606

JOB |

Energies

Energy Value Units
SCF Done: -1874.50169703 Eh
Zero-point correction 0.577932 Eh
Thermal correction to Energy 0.616117 Eh
Thermal correction to Enthalpy 0.617062 Eh
Thermal correction to Gibbs Free Energy 0.510461 Eh
Sum of electronic and zero-point Energies -1873.923765 Eh
Sum of electronic and thermal Energies -1873.885580 Eh
Sum of electronic and thermal Enthalpies -1873.884635 Eh
Sum of electronic and thermal Free Energies -1873.991236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8938 -1.2217 1.0811 2.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.3986 -233.6130 -230.6579 -18.1683 21.4056 10.8605

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