GENERAL INFO

Title: /21 21_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477216
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BN3O
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: -692.932973227 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1297 -0.8633 -0.1584 10.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6164 -100.2910 -95.8532 0.2166 -1.3651 -5.5092

JOB |

Energies

Energy Value Units
SCF Done: -692.932973227 Eh
Zero-point correction 0.274325 Eh
Thermal correction to Energy 0.291511 Eh
Thermal correction to Enthalpy 0.292455 Eh
Thermal correction to Gibbs Free Energy 0.226780 Eh
Sum of electronic and zero-point Energies -692.658648 Eh
Sum of electronic and thermal Energies -692.641462 Eh
Sum of electronic and thermal Enthalpies -692.640518 Eh
Sum of electronic and thermal Free Energies -692.706193 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1297 -0.8633 -0.1584 10.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6164 -100.2910 -95.8532 0.2166 -1.3651 -5.5092

JOB |

Energies

Energy Value Units
SCF Done: -693.688747507 Eh

Energy Value Units
HF -693.6887475 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1742 -0.9302 -0.1717 10.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3621 -101.9265 -96.5478 0.7452 -1.3029 -5.7604

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