GENERAL INFO

Title: /BDE B1o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474033
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C16H25BNO4
Calculation type: Geometry optimization Minimum
Method(s): UM06 UM062X UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -1004.77679242 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2925 1.6096 2.9699 4.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5546 -115.8169 -135.8066 2.2803 -0.3396 -1.4518

JOB |

Energies

Energy Value Units
SCF Done: -1004.77679242 Eh
Zero-point correction 0.394150 Eh
Thermal correction to Energy 0.418434 Eh
Thermal correction to Enthalpy 0.419379 Eh
Thermal correction to Gibbs Free Energy 0.338483 Eh
Sum of electronic and zero-point Energies -1004.382642 Eh
Sum of electronic and thermal Energies -1004.358358 Eh
Sum of electronic and thermal Enthalpies -1004.357414 Eh
Sum of electronic and thermal Free Energies -1004.438309 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2925 1.6096 2.9699 4.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5546 -115.8169 -135.8066 2.2803 -0.3396 -1.4518

JOB |

Energies

Energy Value Units
SCF Done: -1005.01435825 Eh

Energy Value Units
HF -1005.0143583 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2630 1.5919 2.9588 4.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0177 -116.6307 -135.9098 2.0708 -0.3769 -1.2793

JOB |

Energies

Energy Value Units
SCF Done: -1005.27369451 Eh

Energy Value Units
HF -1005.2736945 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2504 1.6912 2.9318 4.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9965 -116.0565 -136.1069 1.8007 0.0046 -1.3069

JOB |

Energies

Energy Value Units
SCF Done: -1004.51223770 Eh

Energy Value Units
HF -1004.5122377 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2314 1.6505 3.0133 4.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3007 -115.7016 -135.3576 1.8101 0.0342 -1.2485

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