GENERAL INFO

Title: /41 41_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474815
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H19BNO
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: -584.781976139 Eh

Spin

S^2

S**2 before annihilation = 0.7898

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2753 1.4703 0.7735 2.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9318 -90.1557 -82.3563 0.8045 -2.0944 0.1097

JOB |

Energies

Energy Value Units
SCF Done: -584.781976139 Eh
Zero-point correction 0.282807 Eh
Thermal correction to Energy 0.299696 Eh
Thermal correction to Enthalpy 0.300640 Eh
Thermal correction to Gibbs Free Energy 0.236127 Eh
Sum of electronic and zero-point Energies -584.499169 Eh
Sum of electronic and thermal Energies -584.482281 Eh
Sum of electronic and thermal Enthalpies -584.481336 Eh
Sum of electronic and thermal Free Energies -584.545850 Eh

Spin

S^2

S**2 before annihilation = 0.7898

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2752 1.4703 0.7735 2.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9318 -90.1557 -82.3563 0.8045 -2.0944 0.1097

JOB |

Energies

Energy Value Units
SCF Done: -585.418426766 Eh

Energy Value Units
HF -585.4184268 Eh

Spin

S^2

S**2 before annihilation = 0.7885

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2096 1.3402 0.6138 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1974 -91.0895 -82.9065 1.2630 -1.9149 -0.1488

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