GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-48-c-ref/3t-tbujohnphos-48-c-ref-opt 3t-tbujohnphos-48-c-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3791
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H29O2PPd
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: -1397.28707222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8678 -0.7125 -0.7567 5.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3889 -162.3056 -155.1499 -7.3536 2.7527 1.2506

JOB |

Energies

Energy Value Units
SCF Done: -1397.28707222 Eh
Zero-point correction 0.433682 Eh
Thermal correction to Energy 0.461256 Eh
Thermal correction to Enthalpy 0.462200 Eh
Thermal correction to Gibbs Free Energy 0.379331 Eh
Sum of electronic and zero-point Energies -1396.853390 Eh
Sum of electronic and thermal Energies -1396.825816 Eh
Sum of electronic and thermal Enthalpies -1396.824872 Eh
Sum of electronic and thermal Free Energies -1396.907741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8678 -0.7125 -0.7567 5.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3889 -162.3056 -155.1498 -7.3536 2.7527 1.2506

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