GENERAL INFO

Title: /2ndCondensation C2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474013
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C33H56BN2O8
Calculation type: Geometry optimization Minimum
Method(s): UM06 UM062X UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -2026.38319711 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8847 -1.9217 -1.5145 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4327 -249.0172 -286.6306 12.0750 -5.2963 -6.9893

JOB |

Energies

Energy Value Units
SCF Done: -2026.38319711 Eh
Zero-point correction 0.862118 Eh
Thermal correction to Energy 0.912417 Eh
Thermal correction to Enthalpy 0.913361 Eh
Thermal correction to Gibbs Free Energy 0.777368 Eh
Sum of electronic and zero-point Energies -2025.521079 Eh
Sum of electronic and thermal Energies -2025.470780 Eh
Sum of electronic and thermal Enthalpies -2025.469836 Eh
Sum of electronic and thermal Free Energies -2025.605829 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8847 -1.9217 -1.5145 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4327 -249.0172 -286.6306 12.0750 -5.2963 -6.9893

JOB |

Energies

Energy Value Units
SCF Done: -2026.86408921 Eh

Energy Value Units
HF -2026.8640892 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8590 -1.8860 -1.4650 3.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0200 -250.4863 -286.5464 11.6727 -4.8295 -6.9375

JOB |

Energies

Energy Value Units
SCF Done: -2027.37283876 Eh

Energy Value Units
HF -2027.3728388 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0538 -1.9436 -1.5649 3.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0502 -250.3726 -287.3053 11.7827 -4.6433 -6.7096

JOB |

Energies

Energy Value Units
SCF Done: -2025.82543204 Eh

Energy Value Units
HF -2025.825432 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0019 -1.9168 -1.5596 3.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2667 -250.2258 -286.3193 11.5597 -4.5536 -6.8143

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