GENERAL INFO

Title: /53 53_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475115
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BN3O
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: -771.467630327 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4615 1.7112 -4.5886 6.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4392 -107.5483 -105.4716 14.0108 5.2227 0.7148

JOB |

Energies

Energy Value Units
SCF Done: -771.467630327 Eh
Zero-point correction 0.327555 Eh
Thermal correction to Energy 0.346342 Eh
Thermal correction to Enthalpy 0.347286 Eh
Thermal correction to Gibbs Free Energy 0.278564 Eh
Sum of electronic and zero-point Energies -771.140076 Eh
Sum of electronic and thermal Energies -771.121288 Eh
Sum of electronic and thermal Enthalpies -771.120344 Eh
Sum of electronic and thermal Free Energies -771.189066 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4615 1.7112 -4.5886 6.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4392 -107.5483 -105.4716 14.0107 5.2227 0.7148

JOB |

Energies

Energy Value Units
SCF Done: -772.304271347 Eh

Energy Value Units
HF -772.3042713 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3116 1.7390 -4.3966 6.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4631 -108.7697 -106.2393 13.7652 4.8491 0.7560

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