GENERAL INFO

Title: /3rd_Condensation D3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474027
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: -2699.85550450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5534 -22.2157 -0.8024 23.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.7415 -469.0240 -393.4146 52.5636 3.4620 -1.7501

JOB |

Energies

Energy Value Units
SCF Done: -2699.85550450 Eh
Zero-point correction 1.156552 Eh
Thermal correction to Energy 1.224036 Eh
Thermal correction to Enthalpy 1.224981 Eh
Thermal correction to Gibbs Free Energy 1.054195 Eh
Sum of electronic and zero-point Energies -2698.698953 Eh
Sum of electronic and thermal Energies -2698.631468 Eh
Sum of electronic and thermal Enthalpies -2698.630524 Eh
Sum of electronic and thermal Free Energies -2698.801310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5534 -22.2157 -0.8024 23.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.7415 -469.0240 -393.4146 52.5636 3.4620 -1.7501

JOB |

Energies

Energy Value Units
SCF Done: -2700.50053230 Eh

Energy Value Units
HF -2700.5005323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6257 -22.1901 -0.7530 23.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.2855 -470.8922 -395.5094 52.1394 3.5855 -1.5727

JOB |

Energies

Energy Value Units
SCF Done: -2701.16856054 Eh

Energy Value Units
HF -2701.1685605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8322 -22.3061 -0.9351 23.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.5699 -471.5244 -394.9501 53.0164 3.7559 -1.8021

JOB |

Energies

Energy Value Units
SCF Done: -2699.10453844 Eh

Energy Value Units
HF -2699.1045384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8123 -22.2983 -0.9115 23.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.4710 -472.1465 -395.6505 52.6341 3.9841 -1.6889

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