GENERAL INFO

Title: /3rd_Condensation E3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474029
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C43H77BN3O11
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: -1 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: -2700.37655999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1313 -2.8936 -0.9085 6.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.1096 -374.3515 -380.6753 10.1238 -14.8000 -3.0316

JOB |

Energies

Energy Value Units
SCF Done: -2700.37655999 Eh
Zero-point correction 1.171625 Eh
Thermal correction to Energy 1.239316 Eh
Thermal correction to Enthalpy 1.240261 Eh
Thermal correction to Gibbs Free Energy 1.066913 Eh
Sum of electronic and zero-point Energies -2699.204935 Eh
Sum of electronic and thermal Energies -2699.137244 Eh
Sum of electronic and thermal Enthalpies -2699.136299 Eh
Sum of electronic and thermal Free Energies -2699.309647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1313 -2.8936 -0.9085 6.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.1096 -374.3515 -380.6753 10.1238 -14.8000 -3.0316

JOB |

Energies

Energy Value Units
SCF Done: -2701.02274281 Eh

Energy Value Units
HF -2701.0227428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9602 -2.9078 -0.9859 6.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.3068 -376.2004 -382.6268 9.8944 -14.3914 -2.8094

JOB |

Energies

Energy Value Units
SCF Done: -2701.69321363 Eh

Energy Value Units
HF -2701.6932136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9180 -3.0963 -0.8882 6.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.9935 -376.2231 -381.7628 10.0721 -14.8285 -2.9237

JOB |

Energies

Energy Value Units
SCF Done: -2699.63453907 Eh

Energy Value Units
HF -2699.6345391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9177 -3.0876 -0.9075 6.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.3522 -376.1699 -381.8564 9.7324 -14.8721 -2.8639

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