GENERAL INFO

Title: /3rd_Condensation D3o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474028
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C43H76BN3O11
Calculation type: Geometry optimization Minimum
Method(s): RM06 RM062X RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

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: -2699.85097416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.8926 -6.5589 12.3422 37.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-596.2046 -397.6899 -406.8650 18.9622 -68.3222 13.1708

JOB |

Energies

Energy Value Units
SCF Done: -2699.85097416 Eh
Zero-point correction 1.156362 Eh
Thermal correction to Energy 1.224172 Eh
Thermal correction to Enthalpy 1.225116 Eh
Thermal correction to Gibbs Free Energy 1.051409 Eh
Sum of electronic and zero-point Energies -2698.694612 Eh
Sum of electronic and thermal Energies -2698.626802 Eh
Sum of electronic and thermal Enthalpies -2698.625858 Eh
Sum of electronic and thermal Free Energies -2698.799566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.8926 -6.5589 12.3422 37.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-596.2046 -397.6899 -406.8650 18.9622 -68.3222 13.1708

JOB |

Energies

Energy Value Units
SCF Done: -2700.49699182 Eh

Energy Value Units
HF -2700.4969918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.7918 -6.5770 12.1857 37.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-600.9935 -399.3788 -408.4269 19.0948 -67.5481 12.5509

JOB |

Energies

Energy Value Units
SCF Done: -2701.16729604 Eh

Energy Value Units
HF -2701.167296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.8452 -6.6273 12.4021 37.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-602.7369 -398.8023 -408.1522 18.4615 -68.6360 13.1151

JOB |

Energies

Energy Value Units
SCF Done: -2699.10364237 Eh

Energy Value Units
HF -2699.1036424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.8416 -6.6671 12.3480 37.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-603.5992 -398.9566 -408.1742 18.6006 -68.1600 12.9271

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