GENERAL INFO

Title: /3rd_Condensation C3o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474026
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C43H76BN3O11
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: -2699.73341057 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7800 -7.5198 2.2255 8.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.0636 -388.5508 -372.3003 -13.9380 -3.5918 -0.2376

JOB |

Energies

Energy Value Units
SCF Done: -2699.73341057 Eh
Zero-point correction 1.158762 Eh
Thermal correction to Energy 1.226028 Eh
Thermal correction to Enthalpy 1.226972 Eh
Thermal correction to Gibbs Free Energy 1.055948 Eh
Sum of electronic and zero-point Energies -2698.574648 Eh
Sum of electronic and thermal Energies -2698.507382 Eh
Sum of electronic and thermal Enthalpies -2698.506438 Eh
Sum of electronic and thermal Free Energies -2698.677463 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7800 -7.5198 2.2255 8.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.0636 -388.5508 -372.3003 -13.9380 -3.5918 -0.2376

JOB |

Energies

Energy Value Units
SCF Done: -2700.37794817 Eh

Energy Value Units
HF -2700.3779482 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6965 -7.4911 2.1429 8.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.2441 -390.1842 -374.4002 -13.5108 -3.3244 -0.5789

JOB |

Energies

Energy Value Units
SCF Done: -2701.04219575 Eh

Energy Value Units
HF -2701.0421957 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6709 -7.4885 2.2740 8.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.6877 -390.4670 -374.3803 -13.5672 -3.1133 -0.5022

JOB |

Energies

Energy Value Units
SCF Done: -2698.98557386 Eh

Energy Value Units
HF -2698.9855739 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4787 -7.5460 2.1854 8.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.8226 -390.6279 -374.5128 -13.7963 -3.2022 -0.8239

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