GENERAL INFO

Title: /49 49_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474986
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BN3O
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: -734.625835657 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9794 0.6743 1.1144 8.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1067 -106.9297 -96.1243 7.9914 -1.1265 -2.7360

JOB |

Energies

Energy Value Units
SCF Done: -734.625835657 Eh
Zero-point correction 0.347695 Eh
Thermal correction to Energy 0.367079 Eh
Thermal correction to Enthalpy 0.368023 Eh
Thermal correction to Gibbs Free Energy 0.297189 Eh
Sum of electronic and zero-point Energies -734.278140 Eh
Sum of electronic and thermal Energies -734.258757 Eh
Sum of electronic and thermal Enthalpies -734.257813 Eh
Sum of electronic and thermal Free Energies -734.328647 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9794 0.6743 1.1144 8.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1067 -106.9297 -96.1243 7.9914 -1.1265 -2.7360

JOB |

Energies

Energy Value Units
SCF Done: -735.423060227 Eh

Energy Value Units
HF -735.4230602 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9192 0.6110 1.0853 8.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5826 -107.8496 -96.7854 7.7908 -1.1361 -2.6802

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