GENERAL INFO

Title: /17 17_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474268
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H20BN4O
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: -1054.00225096 Eh

Spin

S^2

S**2 before annihilation = 0.7669

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2827 -0.8588 -1.2307 6.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4130 -130.0547 -143.2144 -0.8485 -6.4997 -1.7003

JOB |

Energies

Energy Value Units
SCF Done: -1054.00225096 Eh
Zero-point correction 0.361491 Eh
Thermal correction to Energy 0.383083 Eh
Thermal correction to Enthalpy 0.384027 Eh
Thermal correction to Gibbs Free Energy 0.308325 Eh
Sum of electronic and zero-point Energies -1053.640760 Eh
Sum of electronic and thermal Energies -1053.619168 Eh
Sum of electronic and thermal Enthalpies -1053.618224 Eh
Sum of electronic and thermal Free Energies -1053.693926 Eh

Spin

S^2

S**2 before annihilation = 0.7669

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2827 -0.8588 -1.2306 6.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4130 -130.0547 -143.2144 -0.8485 -6.4997 -1.7003

JOB |

Energies

Energy Value Units
SCF Done: -1055.12941444 Eh

Energy Value Units
HF -1055.1294144 Eh

Spin

S^2

S**2 before annihilation = 0.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3709 -0.9312 -1.3571 6.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5270 -129.9804 -144.3057 -0.8567 -7.0617 -1.8390

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