GENERAL INFO

Title: /96 96_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476084
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BNO
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
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

JOB |

Energies

Energy Value Units
SCF Done: -469.362069548 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3695 4.5942 -0.5629 7.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9641 -75.5240 -67.1001 10.5606 -0.6470 0.3867

JOB |

Energies

Energy Value Units
SCF Done: -469.362069548 Eh
Zero-point correction 0.252005 Eh
Thermal correction to Energy 0.262593 Eh
Thermal correction to Enthalpy 0.263537 Eh
Thermal correction to Gibbs Free Energy 0.216147 Eh
Sum of electronic and zero-point Energies -469.110065 Eh
Sum of electronic and thermal Energies -469.099477 Eh
Sum of electronic and thermal Enthalpies -469.098533 Eh
Sum of electronic and thermal Free Energies -469.145923 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3695 4.5942 -0.5629 7.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9641 -75.5240 -67.1001 10.5606 -0.6470 0.3867

JOB |

Energies

Energy Value Units
SCF Done: -469.870215337 Eh

Energy Value Units
HF -469.8702153 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2575 4.5061 -0.5715 6.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7043 -75.5988 -67.4585 10.3505 -0.7915 0.4059

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