GENERAL INFO

Title: /107 107_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476317
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H32BN4O
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: -1213.46192527 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1249 -1.2951 -1.8132 2.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4474 -180.9739 -169.8784 3.3392 2.5063 3.6662

JOB |

Energies

Energy Value Units
SCF Done: -1213.46192527 Eh
Zero-point correction 0.517327 Eh
Thermal correction to Energy 0.545532 Eh
Thermal correction to Enthalpy 0.546477 Eh
Thermal correction to Gibbs Free Energy 0.455856 Eh
Sum of electronic and zero-point Energies -1212.944598 Eh
Sum of electronic and thermal Energies -1212.916393 Eh
Sum of electronic and thermal Enthalpies -1212.915449 Eh
Sum of electronic and thermal Free Energies -1213.006069 Eh

Spin

S^2

S**2 before annihilation = 0.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1249 -1.2951 -1.8132 2.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4473 -180.9739 -169.8784 3.3392 2.5063 3.6662

JOB |

Energies

Energy Value Units
SCF Done: -1214.76183897 Eh

Energy Value Units
HF -1214.761839 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1746 -1.4559 -1.7438 2.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0415 -182.3080 -170.6396 3.3959 2.6453 3.8246

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