GENERAL INFO

Title: /3rd_Condensation B3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474023
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C36H64BN3O9
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: -1 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: -2275.51636357 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2531 -7.4719 6.0170 13.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5444 -335.0276 -322.0792 5.2220 -15.8187 15.8121

JOB |

Energies

Energy Value Units
SCF Done: -2275.51636357 Eh
Zero-point correction 0.974818 Eh
Thermal correction to Energy 1.032132 Eh
Thermal correction to Enthalpy 1.033076 Eh
Thermal correction to Gibbs Free Energy 0.881023 Eh
Sum of electronic and zero-point Energies -2274.541545 Eh
Sum of electronic and thermal Energies -2274.484232 Eh
Sum of electronic and thermal Enthalpies -2274.483288 Eh
Sum of electronic and thermal Free Energies -2274.635341 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2531 -7.4719 6.0170 13.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5444 -335.0276 -322.0792 5.2220 -15.8187 15.8121

JOB |

Energies

Energy Value Units
SCF Done: -2276.05976887 Eh

Energy Value Units
HF -2276.0597689 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0639 -7.4663 5.9287 13.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.1050 -336.9083 -323.2386 5.2289 -15.3636 15.1324

JOB |

Energies

Energy Value Units
SCF Done: -2276.62497402 Eh

Energy Value Units
HF -2276.624974 Eh

Spin

S^2

S**2 before annihilation = 0.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0289 -7.3813 5.9161 13.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.4617 -336.3064 -323.0593 4.8623 -15.6109 15.4088

JOB |

Energies

Energy Value Units
SCF Done: -2274.88963048 Eh

Energy Value Units
HF -2274.8896305 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9775 -7.4385 5.9739 13.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.7638 -336.6938 -322.8110 4.7631 -15.2720 15.2334

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