GENERAL INFO

Title: /P_radicals/PCy3/PhPCy3-rad PhPCy3-rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305715
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C24H38P
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: -1276.81260375 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4249 -2.3755 -5.0042 6.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3478 -166.6330 -177.2321 -5.1168 -6.0880 -7.2711

JOB |

Energies

Energy Value Units
SCF Done: -1276.81260375 Eh
Zero-point correction 0.572161 Eh
Thermal correction to Energy 0.596534 Eh
Thermal correction to Enthalpy 0.597478 Eh
Thermal correction to Gibbs Free Energy 0.518790 Eh
Sum of electronic and zero-point Energies -1276.240443 Eh
Sum of electronic and thermal Energies -1276.216070 Eh
Sum of electronic and thermal Enthalpies -1276.215125 Eh
Sum of electronic and thermal Free Energies -1276.293813 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4249 -2.3755 -5.0042 6.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3478 -166.6330 -177.2321 -5.1168 -6.0880 -7.2711

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