GENERAL INFO

Title: 4CzIPN_cationic_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480560
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: 1 2

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: -2479.07214759 Eh

Spin

S^2

S**2 before annihilation = 0.7760

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7121 0.1165 -0.0027 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.9088 -274.5236 -273.3672 -76.0788 -19.4733 -13.9348

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Energies

Energy Value Units
SCF Done: -2479.07214759 Eh
Zero-point correction 0.734390 Eh
Thermal correction to Energy 0.778548 Eh
Thermal correction to Enthalpy 0.779493 Eh
Thermal correction to Gibbs Free Energy 0.656516 Eh
Sum of electronic and zero-point Energies -2478.337757 Eh
Sum of electronic and thermal Energies -2478.293599 Eh
Sum of electronic and thermal Enthalpies -2478.292655 Eh
Sum of electronic and thermal Free Energies -2478.415631 Eh

Spin

S^2

S**2 before annihilation = 0.7760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7121 0.1165 -0.0027 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.9086 -274.5239 -273.3672 -76.0789 -19.4733 -13.9347

JOB |

Energies

Energy Value Units
SCF Done: -2481.66501065 Eh

Energy Value Units
HF -2481.6650107 Eh

Spin

S^2

S**2 before annihilation = 0.7769

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 0.0008 0.0006 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7703 -304.7649 -351.7629 -0.3270 -0.1714 -54.7300

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Energies

Energy Value Units
SCF Done: -2482.23378168 Eh

Energy Value Units
HF -2482.2337817 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0008 0.0005 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7924 -305.1600 -347.7708 -0.0981 -0.0093 -49.2513

JOB |

Energies

Energy Value Units
SCF Done: -2480.67131929 Eh

Energy Value Units
HF -2480.6713193 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 0.0010 0.0006 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0091 -303.9583 -350.6617 -0.1501 -0.0402 -51.9498

JOB |

Energies

Energy Value Units
SCF Done: -2479.77810368 Eh

Energy Value Units
HF -2479.7781037 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.0010 0.0007 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9552 -301.9802 -351.6496 -0.1517 -0.0450 -55.1683

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