GENERAL INFO

Title: /P_radicals/PCy3/PhPCy3-cat PhPCy3-cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305712
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C24H38P
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1276.69750846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 1.1187 0.7167 1.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6118 -139.0221 -133.6476 -1.5035 2.7970 3.2048

JOB |

Energies

Energy Value Units
SCF Done: -1276.69750846 Eh
Zero-point correction 0.577065 Eh
Thermal correction to Energy 0.600945 Eh
Thermal correction to Enthalpy 0.601889 Eh
Thermal correction to Gibbs Free Energy 0.524944 Eh
Sum of electronic and zero-point Energies -1276.120444 Eh
Sum of electronic and thermal Energies -1276.096564 Eh
Sum of electronic and thermal Enthalpies -1276.095620 Eh
Sum of electronic and thermal Free Energies -1276.172565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 1.1187 0.7166 1.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6119 -139.0222 -133.6477 -1.5035 2.7970 3.2047

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