GENERAL INFO

Title: /3rd_Condensation A3-Q2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474022
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C43H78BN4O9
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: -2605.07541014 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6190 9.3491 -2.6877 11.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.9887 -329.4321 -356.4789 -28.6382 -0.0174 -1.1164

JOB |

Energies

Energy Value Units
SCF Done: -2605.07541014 Eh
Zero-point correction 1.184079 Eh
Thermal correction to Energy 1.249245 Eh
Thermal correction to Enthalpy 1.250189 Eh
Thermal correction to Gibbs Free Energy 1.082316 Eh
Sum of electronic and zero-point Energies -2603.891332 Eh
Sum of electronic and thermal Energies -2603.826165 Eh
Sum of electronic and thermal Enthalpies -2603.825221 Eh
Sum of electronic and thermal Free Energies -2603.993094 Eh

Spin

S^2

S**2 before annihilation = 0.7557

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6190 9.3491 -2.6877 11.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.9887 -329.4321 -356.4789 -28.6382 -0.0174 -1.1164

JOB |

Energies

Energy Value Units
SCF Done: -2605.69223312 Eh

Energy Value Units
HF -2605.6922331 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8037 9.2993 -2.7095 11.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.7494 -330.8582 -358.5270 -28.5831 0.2410 -0.9885

JOB |

Energies

Energy Value Units
SCF Done: -2606.35941786 Eh

Energy Value Units
HF -2606.3594179 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9475 9.8417 -2.7934 11.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.3852 -329.7642 -358.2712 -30.3398 0.1586 -0.8412

JOB |

Energies

Energy Value Units
SCF Done: -2604.37324278 Eh

Energy Value Units
HF -2604.3732428 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9343 9.1813 -2.6840 11.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.4359 -331.4622 -357.9966 -28.7063 -0.0766 -0.9058

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