GENERAL INFO

Title: /3rd_Condensation B3o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474024
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: -2275.52717307 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6842 -3.8286 7.2616 10.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.6910 -322.8548 -338.3756 1.5902 -10.2943 12.2810

JOB |

Energies

Energy Value Units
SCF Done: -2275.52717307 Eh
Zero-point correction 0.975114 Eh
Thermal correction to Energy 1.031157 Eh
Thermal correction to Enthalpy 1.032101 Eh
Thermal correction to Gibbs Free Energy 0.885204 Eh
Sum of electronic and zero-point Energies -2274.552059 Eh
Sum of electronic and thermal Energies -2274.496016 Eh
Sum of electronic and thermal Enthalpies -2274.495072 Eh
Sum of electronic and thermal Free Energies -2274.641969 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6842 -3.8286 7.2616 10.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.6910 -322.8548 -338.3756 1.5902 -10.2943 12.2810

JOB |

Energies

Energy Value Units
SCF Done: -2276.07120311 Eh

Energy Value Units
HF -2276.0712031 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5012 -3.8507 7.1458 10.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.3579 -324.7714 -339.2265 1.7974 -10.1111 11.8016

JOB |

Energies

Energy Value Units
SCF Done: -2276.63811098 Eh

Energy Value Units
HF -2276.638111 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4095 -3.7934 7.1746 10.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.7357 -324.2252 -339.1130 1.3581 -10.1753 12.0008

JOB |

Energies

Energy Value Units
SCF Done: -2274.90310434 Eh

Energy Value Units
HF -2274.9031043 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3871 -3.8621 7.2866 10.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.1460 -324.4562 -338.9379 1.3864 -9.9529 11.9144

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