GENERAL INFO

Title: /Shared_Molecules PC2_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474043
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C56H32N6
Calculation type: Geometry optimization Minimum
Method(s): UM06 UM062X UPBE1PBE - 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: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2480.04193704 Eh

Spin

S^2

S**2 before annihilation = 2.0254

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3983 0.0056 0.0005 19.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.9797 -351.5061 -328.6389 -0.0019 -0.0098 -49.8347

JOB |

Energies

Energy Value Units
SCF Done: -2480.04193704 Eh
Zero-point correction 0.715926 Eh
Thermal correction to Energy 0.762129 Eh
Thermal correction to Enthalpy 0.763074 Eh
Thermal correction to Gibbs Free Energy 0.634091 Eh
Sum of electronic and zero-point Energies -2479.326011 Eh
Sum of electronic and thermal Energies -2479.279808 Eh
Sum of electronic and thermal Enthalpies -2479.278863 Eh
Sum of electronic and thermal Free Energies -2479.407846 Eh

Spin

S^2

S**2 before annihilation = 2.0254

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3983 0.0056 0.0005 19.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.9797 -351.5061 -328.6389 -0.0019 -0.0098 -49.8347

JOB |

Energies

Energy Value Units
SCF Done: -2480.55437184 Eh

Energy Value Units
HF -2480.5543718 Eh

Spin

S^2

S**2 before annihilation = 2.0259

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3152 0.0055 0.0005 19.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.6526 -353.3752 -329.7428 -0.0021 -0.0099 -48.7327

JOB |

Energies

Energy Value Units
SCF Done: -2481.45610301 Eh

Energy Value Units
HF -2481.456103 Eh

Spin

S^2

S**2 before annihilation = 2.0310

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.2506 0.0057 0.0004 21.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.9588 -363.3382 -329.6983 -0.0068 -0.0110 -54.6306

JOB |

Energies

Energy Value Units
SCF Done: -2479.66308509 Eh

Energy Value Units
HF -2479.6630851 Eh

Spin

S^2

S**2 before annihilation = 2.0278

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1983 0.0057 0.0006 19.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.0817 -352.8100 -328.3287 -0.0017 -0.0099 -50.8661

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