GENERAL INFO

Title: /43 43_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474855
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H22BN2
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: -604.211380905 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5318 -3.8078 1.7745 5.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9707 -84.8359 -94.5713 -1.0593 -3.5357 -3.7040

JOB |

Energies

Energy Value Units
SCF Done: -604.211380905 Eh
Zero-point correction 0.326799 Eh
Thermal correction to Energy 0.343912 Eh
Thermal correction to Enthalpy 0.344856 Eh
Thermal correction to Gibbs Free Energy 0.279889 Eh
Sum of electronic and zero-point Energies -603.884582 Eh
Sum of electronic and thermal Energies -603.867469 Eh
Sum of electronic and thermal Enthalpies -603.866525 Eh
Sum of electronic and thermal Free Energies -603.931492 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5318 -3.8078 1.7745 5.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9707 -84.8359 -94.5713 -1.0593 -3.5357 -3.7040

JOB |

Energies

Energy Value Units
SCF Done: -604.859924300 Eh

Energy Value Units
HF -604.8599243 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4517 -3.6988 1.7519 5.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6825 -85.2600 -95.1565 -1.3325 -3.4881 -3.9665

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