GENERAL INFO

Title: PPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493261
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C18H15P
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -1034.80681925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1717 -1.8502 -0.2997 2.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1620 -102.8151 -105.1189 -0.0566 -0.6723 -0.5362

JOB |

Energies

Energy Value Units
SCF Done: -1034.80681925 Eh
Zero-point correction 0.275608 Eh
Thermal correction to Energy 0.291413 Eh
Thermal correction to Enthalpy 0.292357 Eh
Thermal correction to Gibbs Free Energy 0.229186 Eh
Sum of electronic and zero-point Energies -1034.531211 Eh
Sum of electronic and thermal Energies -1034.515406 Eh
Sum of electronic and thermal Enthalpies -1034.514462 Eh
Sum of electronic and thermal Free Energies -1034.577633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1717 -1.8502 -0.2997 2.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1620 -102.8151 -105.1189 -0.0566 -0.6724 -0.5362

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