GENERAL INFO

Title: /87 87_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475854
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BNO3
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: -619.656137037 Eh

Spin

S^2

S**2 before annihilation = 0.7522

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1404 -1.1773 -3.4650 6.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6755 -74.6190 -81.9585 -2.7378 -4.6480 -1.3765

JOB |

Energies

Energy Value Units
SCF Done: -619.656137037 Eh
Zero-point correction 0.259733 Eh
Thermal correction to Energy 0.274757 Eh
Thermal correction to Enthalpy 0.275701 Eh
Thermal correction to Gibbs Free Energy 0.214187 Eh
Sum of electronic and zero-point Energies -619.396404 Eh
Sum of electronic and thermal Energies -619.381381 Eh
Sum of electronic and thermal Enthalpies -619.380436 Eh
Sum of electronic and thermal Free Energies -619.441950 Eh

Spin

S^2

S**2 before annihilation = 0.7522

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1404 -1.1773 -3.4650 6.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6755 -74.6190 -81.9585 -2.7378 -4.6480 -1.3765

JOB |

Energies

Energy Value Units
SCF Done: -620.348404854 Eh

Energy Value Units
HF -620.3484049 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8969 -1.1815 -3.3743 6.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2894 -75.5937 -82.3639 -2.5227 -4.2812 -1.3387

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