GENERAL INFO

Title: /Shared_Molecules PC2_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474042
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C56H32N6
Calculation type: Geometry optimization Minimum
Method(s): RM06 RM062X RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -2480.12741725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1495 0.7000 0.1011 6.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.1004 -354.8464 -335.8782 0.6727 -1.8503 -37.9565

JOB |

Energies

Energy Value Units
SCF Done: -2480.12741725 Eh
Zero-point correction 0.720741 Eh
Thermal correction to Energy 0.766351 Eh
Thermal correction to Enthalpy 0.767295 Eh
Thermal correction to Gibbs Free Energy 0.641300 Eh
Sum of electronic and zero-point Energies -2479.406676 Eh
Sum of electronic and thermal Energies -2479.361066 Eh
Sum of electronic and thermal Enthalpies -2479.360122 Eh
Sum of electronic and thermal Free Energies -2479.486117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1495 0.7000 0.1011 6.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.1004 -354.8464 -335.8782 0.6727 -1.8503 -37.9565

JOB |

Energies

Energy Value Units
SCF Done: -2480.64054823 Eh

Energy Value Units
HF -2480.6405482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0140 0.6691 0.0883 6.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.8627 -356.5490 -336.7409 0.6051 -1.8492 -36.7635

JOB |

Energies

Energy Value Units
SCF Done: -2481.55701904 Eh

Energy Value Units
HF -2481.557019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9456 0.6804 0.0963 5.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.7284 -355.3383 -335.9166 0.7842 -1.8694 -39.2331

JOB |

Energies

Energy Value Units
SCF Done: -2479.74775225 Eh

Energy Value Units
HF -2479.7477522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1525 0.6946 0.0984 6.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.5704 -355.3256 -335.2602 0.7901 -1.8687 -38.6542

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