GENERAL INFO

Title: /3rd_Condensation E3o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474030
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: -2700.37964431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9215 -6.7965 -1.2564 8.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.6815 -391.9293 -373.2408 10.7796 -3.3079 2.4412

JOB |

Energies

Energy Value Units
SCF Done: -2700.37964431 Eh
Zero-point correction 1.172340 Eh
Thermal correction to Energy 1.239477 Eh
Thermal correction to Enthalpy 1.240421 Eh
Thermal correction to Gibbs Free Energy 1.070707 Eh
Sum of electronic and zero-point Energies -2699.207304 Eh
Sum of electronic and thermal Energies -2699.140168 Eh
Sum of electronic and thermal Enthalpies -2699.139223 Eh
Sum of electronic and thermal Free Energies -2699.308938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9215 -6.7965 -1.2564 8.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.6815 -391.9293 -373.2408 10.7796 -3.3079 2.4412

JOB |

Energies

Energy Value Units
SCF Done: -2701.02527971 Eh

Energy Value Units
HF -2701.0252797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7955 -6.7708 -1.1474 8.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.0922 -393.3396 -375.4456 10.4495 -3.1610 2.7771

JOB |

Energies

Energy Value Units
SCF Done: -2701.69090180 Eh

Energy Value Units
HF -2701.6909018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6514 -6.8160 -1.2963 8.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.4930 -393.5030 -375.0408 10.7068 -3.1769 2.5356

JOB |

Energies

Energy Value Units
SCF Done: -2699.63096229 Eh

Energy Value Units
HF -2699.6309623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6150 -6.8223 -1.2395 8.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.4314 -393.7647 -375.3421 10.6115 -2.9911 2.8227

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