GENERAL INFO

Title: /46 46_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474920
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BN3
Calculation type: Geometry optimization TS
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: -657.061207476 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4293 0.9866 2.3087 5.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0237 -106.0564 -91.8330 -6.0623 0.0638 1.6687

JOB |

Energies

Energy Value Units
SCF Done: -657.061207476 Eh
Zero-point correction 0.294399 Eh
Thermal correction to Energy 0.310812 Eh
Thermal correction to Enthalpy 0.311756 Eh
Thermal correction to Gibbs Free Energy 0.248102 Eh
Sum of electronic and zero-point Energies -656.766808 Eh
Sum of electronic and thermal Energies -656.750396 Eh
Sum of electronic and thermal Enthalpies -656.749451 Eh
Sum of electronic and thermal Free Energies -656.813106 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4293 0.9866 2.3087 5.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0237 -106.0564 -91.8330 -6.0623 0.0638 1.6687

JOB |

Energies

Energy Value Units
SCF Done: -657.767098248 Eh

Energy Value Units
HF -657.7670982 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3598 0.8820 2.2369 5.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8575 -107.2219 -92.2957 -5.9774 0.1117 1.6831

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