GENERAL INFO

Title: PPh3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5263
Program: Gaussian 16 ES64L-G16RevA.03
Author: diaz, alex
Formula: C18H15P
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 393.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1036.38610875 Eh
Zero-point correction 0.272968 Eh
Thermal correction to Energy 0.299925 Eh
Thermal correction to Enthalpy 0.301170 Eh
Thermal correction to Gibbs Free Energy 0.204875 Eh
Sum of electronic and zero-point Energies -1036.113141 Eh
Sum of electronic and thermal Energies -1036.086184 Eh
Sum of electronic and thermal Enthalpies -1036.084939 Eh
Sum of electronic and thermal Free Energies -1036.181234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0001 1.3416 1.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0404 -110.0409 -116.5981 0.0128 0.0065 -0.0018

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