GENERAL INFO

Title: /69 69_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475483
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BN3
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: -659.523700487 Eh

Spin

S^2

S**2 before annihilation = 0.7926

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0309 -1.6132 -0.1958 4.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4763 -109.3293 -94.5077 1.4703 -0.3723 0.1599

JOB |

Energies

Energy Value Units
SCF Done: -659.523700487 Eh
Zero-point correction 0.343768 Eh
Thermal correction to Energy 0.362093 Eh
Thermal correction to Enthalpy 0.363037 Eh
Thermal correction to Gibbs Free Energy 0.293412 Eh
Sum of electronic and zero-point Energies -659.179933 Eh
Sum of electronic and thermal Energies -659.161607 Eh
Sum of electronic and thermal Enthalpies -659.160663 Eh
Sum of electronic and thermal Free Energies -659.230289 Eh

Spin

S^2

S**2 before annihilation = 0.7926

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0309 -1.6132 -0.1958 4.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4763 -109.3294 -94.5077 1.4703 -0.3723 0.1599

JOB |

Energies

Energy Value Units
SCF Done: -660.230962973 Eh

Energy Value Units
HF -660.230963 Eh

Spin

S^2

S**2 before annihilation = 0.7917

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0483 -1.6056 -0.1802 4.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6732 -109.7963 -95.2748 1.0859 -0.4188 0.1854

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