GENERAL INFO

Title: /BDE B1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474032
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: -1004.77279002 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6467 2.0793 -2.9155 5.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8786 -122.9338 -139.9438 -0.0870 -10.2812 6.5265

JOB |

Energies

Energy Value Units
SCF Done: -1004.77279002 Eh
Zero-point correction 0.394584 Eh
Thermal correction to Energy 0.418620 Eh
Thermal correction to Enthalpy 0.419564 Eh
Thermal correction to Gibbs Free Energy 0.339184 Eh
Sum of electronic and zero-point Energies -1004.378206 Eh
Sum of electronic and thermal Energies -1004.354170 Eh
Sum of electronic and thermal Enthalpies -1004.353226 Eh
Sum of electronic and thermal Free Energies -1004.433606 Eh

Spin

S^2

S**2 before annihilation = 0.7550

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6467 2.0793 -2.9155 5.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8786 -122.9338 -139.9438 -0.0870 -10.2812 6.5265

JOB |

Energies

Energy Value Units
SCF Done: -1005.00947115 Eh

Energy Value Units
HF -1005.0094711 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5290 2.0428 -2.8452 5.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7826 -123.3501 -139.8780 -0.1329 -10.0462 6.4817

JOB |

Energies

Energy Value Units
SCF Done: -1005.26822840 Eh

Energy Value Units
HF -1005.2682284 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5840 2.0795 -2.9640 5.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1743 -123.1748 -140.3060 0.1293 -10.4295 6.4462

JOB |

Energies

Energy Value Units
SCF Done: -1004.50555746 Eh

Energy Value Units
HF -1004.5055575 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5258 2.0893 -2.9398 5.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7766 -122.7470 -139.5615 0.0136 -10.4950 6.5133

Report data Creative Commons License
This HTML file Creative Commons License