GENERAL INFO

Title: /53 53_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475113
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BN3O
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: -771.513712451 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3775 -0.4921 -3.4245 4.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0348 -115.0025 -102.0673 15.3472 -3.9307 -2.4085

JOB |

Energies

Energy Value Units
SCF Done: -771.513712451 Eh
Zero-point correction 0.333024 Eh
Thermal correction to Energy 0.352948 Eh
Thermal correction to Enthalpy 0.353892 Eh
Thermal correction to Gibbs Free Energy 0.280915 Eh
Sum of electronic and zero-point Energies -771.180688 Eh
Sum of electronic and thermal Energies -771.160764 Eh
Sum of electronic and thermal Enthalpies -771.159820 Eh
Sum of electronic and thermal Free Energies -771.232797 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3775 -0.4921 -3.4245 4.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0349 -115.0025 -102.0673 15.3472 -3.9307 -2.4085

JOB |

Energies

Energy Value Units
SCF Done: -772.351663713 Eh

Energy Value Units
HF -772.3516637 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2134 -0.4742 -3.2587 4.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9499 -115.8879 -102.9157 14.8055 -3.6100 -2.4944

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