GENERAL INFO

Title: /2ndCondensation C2o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474014
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: -2026.37712256 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2335 5.6244 0.1658 8.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.8387 -283.4653 -253.8183 3.0349 25.0960 3.9157

JOB |

Energies

Energy Value Units
SCF Done: -2026.37712256 Eh
Zero-point correction 0.862520 Eh
Thermal correction to Energy 0.912870 Eh
Thermal correction to Enthalpy 0.913814 Eh
Thermal correction to Gibbs Free Energy 0.776247 Eh
Sum of electronic and zero-point Energies -2025.514602 Eh
Sum of electronic and thermal Energies -2025.464252 Eh
Sum of electronic and thermal Enthalpies -2025.463308 Eh
Sum of electronic and thermal Free Energies -2025.600876 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2335 5.6244 0.1658 8.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.8387 -283.4653 -253.8183 3.0349 25.0960 3.9157

JOB |

Energies

Energy Value Units
SCF Done: -2026.85763096 Eh

Energy Value Units
HF -2026.857631 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1394 5.5397 0.0403 8.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6546 -284.0718 -254.9285 3.2050 24.6597 3.9653

JOB |

Energies

Energy Value Units
SCF Done: -2027.36627312 Eh

Energy Value Units
HF -2027.3662731 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2835 5.5695 0.0285 8.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3341 -284.7138 -254.5181 2.3120 25.2566 4.5141

JOB |

Energies

Energy Value Units
SCF Done: -2025.82117465 Eh

Energy Value Units
HF -2025.8211746 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2355 5.6375 0.0397 8.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.4836 -284.2245 -254.1361 2.8385 25.3769 4.7620

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