GENERAL INFO

Title: /124 124_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476704
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BNO
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: -470.589019953 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9700 -0.6174 3.9992 4.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0496 -70.5164 -74.5626 0.9983 -0.9783 -0.4944

JOB |

Energies

Energy Value Units
SCF Done: -470.589019953 Eh
Zero-point correction 0.271251 Eh
Thermal correction to Energy 0.283996 Eh
Thermal correction to Enthalpy 0.284941 Eh
Thermal correction to Gibbs Free Energy 0.232571 Eh
Sum of electronic and zero-point Energies -470.317769 Eh
Sum of electronic and thermal Energies -470.305023 Eh
Sum of electronic and thermal Enthalpies -470.304079 Eh
Sum of electronic and thermal Free Energies -470.356449 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9700 -0.6174 3.9992 4.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0496 -70.5164 -74.5626 0.9983 -0.9783 -0.4944

JOB |

Energies

Energy Value Units
SCF Done: -471.102123126 Eh

Energy Value Units
HF -471.1021231 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0253 -0.5476 3.7674 3.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2618 -71.0564 -75.0907 1.0230 -1.1477 -0.3635

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