GENERAL INFO

Title: /43 43_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474865
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO
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: -622.861326196 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7336 -0.8451 -0.3845 5.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0286 -99.6340 -89.1894 -2.4456 0.7224 -3.3875

JOB |

Energies

Energy Value Units
SCF Done: -622.861326196 Eh
Zero-point correction 0.295403 Eh
Thermal correction to Energy 0.310471 Eh
Thermal correction to Enthalpy 0.311415 Eh
Thermal correction to Gibbs Free Energy 0.252061 Eh
Sum of electronic and zero-point Energies -622.565923 Eh
Sum of electronic and thermal Energies -622.550855 Eh
Sum of electronic and thermal Enthalpies -622.549911 Eh
Sum of electronic and thermal Free Energies -622.609265 Eh

Spin

S^2

S**2 before annihilation = 0.7550

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7336 -0.8451 -0.3845 5.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0285 -99.6340 -89.1894 -2.4456 0.7224 -3.3875

JOB |

Energies

Energy Value Units
SCF Done: -623.531824781 Eh

Energy Value Units
HF -623.5318248 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8634 -0.7499 -0.2824 5.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1536 -100.4291 -89.6278 -2.7842 0.3667 -3.6806

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