GENERAL INFO

Title: /AB-DB Cationic agents - Tetraphenylphosphonium +1 Cationic agents - Tetraphenylphosphonium +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500169
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C24H20P
Calculation type: Geometry optimization Minimum
Method(s): #B3LYP
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: -1267.83579485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0008 0.0027 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4386 -112.8470 -112.6720 1.2040 -0.2695 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -1267.83579485 Eh
Zero-point correction 0.368396 Eh
Thermal correction to Energy 0.388904 Eh
Thermal correction to Enthalpy 0.389848 Eh
Thermal correction to Gibbs Free Energy 0.318214 Eh
Sum of electronic and zero-point Energies -1267.467399 Eh
Sum of electronic and thermal Energies -1267.446891 Eh
Sum of electronic and thermal Enthalpies -1267.445947 Eh
Sum of electronic and thermal Free Energies -1267.517581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0008 0.0027 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4385 -112.8470 -112.6719 1.2040 -0.2695 0.0171

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