GENERAL INFO

Title: /25 25_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474432
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C12H15BNO
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: -620.393204897 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0613 -0.8471 0.5064 6.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0645 -90.0435 -90.5705 -4.6612 -2.8313 -6.7381

JOB |

Energies

Energy Value Units
SCF Done: -620.393204897 Eh
Zero-point correction 0.248576 Eh
Thermal correction to Energy 0.263008 Eh
Thermal correction to Enthalpy 0.263952 Eh
Thermal correction to Gibbs Free Energy 0.205214 Eh
Sum of electronic and zero-point Energies -620.144629 Eh
Sum of electronic and thermal Energies -620.130197 Eh
Sum of electronic and thermal Enthalpies -620.129253 Eh
Sum of electronic and thermal Free Energies -620.187991 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0613 -0.8471 0.5064 6.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0645 -90.0435 -90.5705 -4.6612 -2.8313 -6.7381

JOB |

Energies

Energy Value Units
SCF Done: -621.062626809 Eh

Energy Value Units
HF -621.0626268 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1609 -0.8188 0.5507 6.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1753 -90.3992 -91.3362 -4.9731 -3.2532 -7.1414

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