GENERAL INFO

Title: /102 102_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476218
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H18BN2O
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: -676.945647749 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4898 -1.0209 -0.7546 1.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2934 -96.3426 -97.1175 6.0720 -1.1597 -10.2427

JOB |

Energies

Energy Value Units
SCF Done: -676.945647749 Eh
Zero-point correction 0.285633 Eh
Thermal correction to Energy 0.303120 Eh
Thermal correction to Enthalpy 0.304064 Eh
Thermal correction to Gibbs Free Energy 0.238684 Eh
Sum of electronic and zero-point Energies -676.660015 Eh
Sum of electronic and thermal Energies -676.642528 Eh
Sum of electronic and thermal Enthalpies -676.641584 Eh
Sum of electronic and thermal Free Energies -676.706963 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4898 -1.0209 -0.7546 1.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2934 -96.3426 -97.1175 6.0720 -1.1597 -10.2427

JOB |

Energies

Energy Value Units
SCF Done: -677.676189528 Eh

Energy Value Units
HF -677.6761895 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5177 -0.9941 -0.6494 1.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1153 -96.9454 -98.0059 5.9626 -1.3446 -10.3481

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