GENERAL INFO

Title: /BDE A2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474031
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C26H45BN2O6
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: 0 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: -1602.83594975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6375 3.2996 2.9788 4.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0008 -213.3714 -204.1868 18.5824 -0.4248 8.6987

JOB |

Energies

Energy Value Units
SCF Done: -1602.83594975 Eh
Zero-point correction 0.693656 Eh
Thermal correction to Energy 0.732990 Eh
Thermal correction to Enthalpy 0.733934 Eh
Thermal correction to Gibbs Free Energy 0.623445 Eh
Sum of electronic and zero-point Energies -1602.142294 Eh
Sum of electronic and thermal Energies -1602.102960 Eh
Sum of electronic and thermal Enthalpies -1602.102016 Eh
Sum of electronic and thermal Free Energies -1602.212505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6375 3.2996 2.9788 4.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0008 -213.3714 -204.1867 18.5824 -0.4248 8.6987

JOB |

Energies

Energy Value Units
SCF Done: -1603.21633370 Eh

Energy Value Units
HF -1603.2163337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5901 3.2396 2.8277 4.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3305 -214.0255 -204.9782 18.1116 -0.6403 8.4157

JOB |

Energies

Energy Value Units
SCF Done: -1603.62521742 Eh

Energy Value Units
HF -1603.6252174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5604 3.2668 2.7567 4.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6413 -213.5929 -205.1406 18.3681 -0.1839 8.5473

JOB |

Energies

Energy Value Units
SCF Done: -1602.40096065 Eh

Energy Value Units
HF -1602.4009606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5994 3.2337 2.7734 4.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8424 -213.3469 -204.8275 18.1242 -0.1809 8.6522

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