GENERAL INFO

Title: 4CzIPN_excited_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480559
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C56H32N6
Calculation type: Geometry optimization Minimum
Method(s): wB97xD nosymm M06L M06 PBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2479.21070051 Eh

Spin

S^2

S**2 before annihilation = 2.0545

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5941 -17.4302 2.2188 17.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.0351 -284.1486 -287.2805 -49.7364 -8.0259 -16.2610

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Energies

Energy Value Units
SCF Done: -2479.21070051 Eh
Zero-point correction 0.731235 Eh
Thermal correction to Energy 0.775958 Eh
Thermal correction to Enthalpy 0.776903 Eh
Thermal correction to Gibbs Free Energy 0.650919 Eh
Sum of electronic and zero-point Energies -2478.479465 Eh
Sum of electronic and thermal Energies -2478.434742 Eh
Sum of electronic and thermal Enthalpies -2478.433798 Eh
Sum of electronic and thermal Free Energies -2478.559781 Eh

Spin

S^2

S**2 before annihilation = 2.0545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5941 -17.4302 2.2188 17.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.0351 -284.1486 -287.2805 -49.7364 -8.0259 -16.2610

JOB |

Energies

Energy Value Units
SCF Done: -2481.80485055 Eh

Energy Value Units
HF -2481.8048505 Eh

Spin

S^2

S**2 before annihilation = 2.0543

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2703 6.9650 3.5971 18.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.4437 -338.3074 -368.2756 28.9569 14.9843 -65.4966

JOB |

Energies

Energy Value Units
SCF Done: -2482.35749302 Eh

Energy Value Units
HF -2482.357493 Eh

Spin

S^2

S**2 before annihilation = 2.0104

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9937 0.5865 1.0385 4.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5607 -344.9867 -364.8974 3.6733 2.9553 -58.9993

JOB |

Energies

Energy Value Units
SCF Done: -2480.80312404 Eh

Energy Value Units
HF -2480.803124 Eh

Spin

S^2

S**2 before annihilation = 2.0259

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0085 3.6027 2.3964 15.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.9264 -341.8520 -366.9183 16.0009 9.5415 -61.9936

JOB |

Energies

Energy Value Units
SCF Done: -2479.90946874 Eh

Energy Value Units
HF -2479.9094687 Eh

Spin

S^2

S**2 before annihilation = 2.0296

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3166 3.2243 2.3067 14.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7379 -340.4836 -367.8730 14.4965 9.1178 -65.3731

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