GENERAL INFO

Title: /P_radicals/dippf/dippf+Ph-rad_TS dippf+Ph-rad_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305705
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C28H41FeP2
Calculation type: Geometry optimization TS
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: -3035.46445347 Eh

Spin

S^2

S**2 before annihilation = 0.7647

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0614 1.5810 0.7379 1.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8294 -217.6429 -221.1453 3.8155 -1.4229 6.9106

JOB |

Energies

Energy Value Units
SCF Done: -3035.46445347 Eh
Zero-point correction 0.619309 Eh
Thermal correction to Energy 0.653262 Eh
Thermal correction to Enthalpy 0.654206 Eh
Thermal correction to Gibbs Free Energy 0.555761 Eh
Sum of electronic and zero-point Energies -3034.845144 Eh
Sum of electronic and thermal Energies -3034.811192 Eh
Sum of electronic and thermal Enthalpies -3034.810247 Eh
Sum of electronic and thermal Free Energies -3034.908693 Eh

Spin

S^2

S**2 before annihilation = 0.7647

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0614 1.5810 0.7379 1.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8293 -217.6429 -221.1454 3.8156 -1.4229 6.9105

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