GENERAL INFO

Title: /10 10_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474093
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17B2N4
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: -659.245458476 Eh

Spin

S^2

S**2 before annihilation = 0.7640

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6444 -5.3596 -0.3815 7.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5088 -99.0832 -96.5292 -1.5331 1.0358 -2.4735

JOB |

Energies

Energy Value Units
SCF Done: -659.245458476 Eh
Zero-point correction 0.269041 Eh
Thermal correction to Energy 0.285163 Eh
Thermal correction to Enthalpy 0.286107 Eh
Thermal correction to Gibbs Free Energy 0.223113 Eh
Sum of electronic and zero-point Energies -658.976418 Eh
Sum of electronic and thermal Energies -658.960296 Eh
Sum of electronic and thermal Enthalpies -658.959352 Eh
Sum of electronic and thermal Free Energies -659.022345 Eh

Spin

S^2

S**2 before annihilation = 0.7640

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6444 -5.3596 -0.3815 7.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5088 -99.0832 -96.5292 -1.5331 1.0358 -2.4735

JOB |

Energies

Energy Value Units
SCF Done: -659.956256601 Eh

Energy Value Units
HF -659.9562566 Eh

Spin

S^2

S**2 before annihilation = 0.7643

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6118 -5.2414 -0.3552 6.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8823 -99.6296 -97.2977 -0.8961 1.3584 -2.6602

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