GENERAL INFO

Title: /P_radicals/PPh3/PPh4-rad PPh4-rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305743
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C24H20P
Calculation type: Geometry optimization Minimum
Method(s): UMN15L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1266.09022486 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 0.0040 0.0054 0.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9202 -150.3387 -152.2757 1.1085 2.0011 -1.5653

JOB |

Energies

Energy Value Units
SCF Done: -1266.09022486 Eh
Zero-point correction 0.363421 Eh
Thermal correction to Energy 0.384580 Eh
Thermal correction to Enthalpy 0.385524 Eh
Thermal correction to Gibbs Free Energy 0.310608 Eh
Sum of electronic and zero-point Energies -1265.726804 Eh
Sum of electronic and thermal Energies -1265.705645 Eh
Sum of electronic and thermal Enthalpies -1265.704701 Eh
Sum of electronic and thermal Free Energies -1265.779617 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 0.0040 0.0054 0.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9202 -150.3387 -152.2757 1.1085 2.0011 -1.5652

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