GENERAL INFO

Title: /P_radicals/PCy3/PCy3 PCy3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305719
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C18H33P
Calculation type: Geometry optimization Minimum
Method(s): RMN15L
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: -1045.64786904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1250 -0.2387 -1.2861 1.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3374 -131.7878 -138.3629 0.0373 0.0396 -0.6660

JOB |

Energies

Energy Value Units
SCF Done: -1045.64786904 Eh
Zero-point correction 0.482329 Eh
Thermal correction to Energy 0.501333 Eh
Thermal correction to Enthalpy 0.502277 Eh
Thermal correction to Gibbs Free Energy 0.436298 Eh
Sum of electronic and zero-point Energies -1045.165541 Eh
Sum of electronic and thermal Energies -1045.146536 Eh
Sum of electronic and thermal Enthalpies -1045.145592 Eh
Sum of electronic and thermal Free Energies -1045.211571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1250 -0.2387 -1.2861 1.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3373 -131.7878 -138.3629 0.0373 0.0396 -0.6660

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