GENERAL INFO

Title: tetraphenylporphyrin_TPP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337383
Program: Gaussian 16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: C44H30N4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1913.20568172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0323 0.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9908 -237.2968 -268.2254 0.0033 -0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1913.20568172 Eh
Zero-point correction 0.624486 Eh
Thermal correction to Energy 0.660846 Eh
Thermal correction to Enthalpy 0.661790 Eh
Thermal correction to Gibbs Free Energy 0.552014 Eh
Sum of electronic and zero-point Energies -1912.581196 Eh
Sum of electronic and thermal Energies -1912.544836 Eh
Sum of electronic and thermal Enthalpies -1912.543892 Eh
Sum of electronic and thermal Free Energies -1912.653668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0323 0.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9908 -237.2968 -268.2254 0.0033 -0.0000 0.0003

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