GENERAL INFO

Title: /3rd_Condensation C3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474025
Program: Gaussian 16 ES64L-G16RevC.02
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: -2699.72508100 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2985 3.6658 -0.8533 8.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.1877 -373.4368 -377.3943 15.8800 13.6714 3.0419

JOB |

Energies

Energy Value Units
SCF Done: -2699.72508100 Eh
Zero-point correction 1.157495 Eh
Thermal correction to Energy 1.225315 Eh
Thermal correction to Enthalpy 1.226259 Eh
Thermal correction to Gibbs Free Energy 1.051145 Eh
Sum of electronic and zero-point Energies -2698.567586 Eh
Sum of electronic and thermal Energies -2698.499766 Eh
Sum of electronic and thermal Enthalpies -2698.498822 Eh
Sum of electronic and thermal Free Energies -2698.673936 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2985 3.6658 -0.8533 8.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.1877 -373.4368 -377.3943 15.8800 13.6714 3.0419

JOB |

Energies

Energy Value Units
SCF Done: -2700.37043052 Eh

Energy Value Units
HF -2700.3704305 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1001 3.6911 -0.9247 8.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.9356 -375.2769 -379.3944 15.6762 13.3247 2.8345

JOB |

Energies

Energy Value Units
SCF Done: -2701.03914381 Eh

Energy Value Units
HF -2701.0391438 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0576 3.9118 -0.8374 8.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.7647 -375.3104 -378.6501 16.0521 13.6016 2.9477

JOB |

Energies

Energy Value Units
SCF Done: -2698.98359035 Eh

Energy Value Units
HF -2698.9835903 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1102 3.8982 -0.8827 8.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.4753 -375.1264 -378.5315 15.6230 13.5692 2.9338

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