GENERAL INFO

Title: /79 79_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475703
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H26BN4
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: -715.999443959 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5793 -1.6078 -1.0095 2.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0986 -106.4700 -108.3398 -2.6460 -2.8413 -2.7034

JOB |

Energies

Energy Value Units
SCF Done: -715.999443959 Eh
Zero-point correction 0.377453 Eh
Thermal correction to Energy 0.397839 Eh
Thermal correction to Enthalpy 0.398783 Eh
Thermal correction to Gibbs Free Energy 0.328337 Eh
Sum of electronic and zero-point Energies -715.621991 Eh
Sum of electronic and thermal Energies -715.601605 Eh
Sum of electronic and thermal Enthalpies -715.600661 Eh
Sum of electronic and thermal Free Energies -715.671107 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5793 -1.6078 -1.0095 2.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0986 -106.4701 -108.3398 -2.6460 -2.8413 -2.7034

JOB |

Energies

Energy Value Units
SCF Done: -716.772720599 Eh

Energy Value Units
HF -716.7727206 Eh

Spin

S^2

S**2 before annihilation = 0.7745

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3106 -1.5882 -1.0194 2.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1241 -107.8176 -109.7679 -3.4550 -3.4749 -2.8095

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