GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-52-cs-ref/3t-tbujohnphos-52-cs-ref-opt 3t-tbujohnphos-52-cs-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3783
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H37O4PPd
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: -1704.36290756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5260 -1.1712 -4.7558 5.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7346 -207.1411 -203.6353 3.5787 -8.2640 -5.5201

JOB |

Energies

Energy Value Units
SCF Done: -1704.36290756 Eh
Zero-point correction 0.555341 Eh
Thermal correction to Energy 0.589521 Eh
Thermal correction to Enthalpy 0.590465 Eh
Thermal correction to Gibbs Free Energy 0.492873 Eh
Sum of electronic and zero-point Energies -1703.807566 Eh
Sum of electronic and thermal Energies -1703.773387 Eh
Sum of electronic and thermal Enthalpies -1703.772443 Eh
Sum of electronic and thermal Free Energies -1703.870034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5260 -1.1712 -4.7558 5.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7346 -207.1411 -203.6354 3.5787 -8.2640 -5.5201

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