GENERAL INFO

Title: /123 123_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476695
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H38BN2
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: -1146.80375689 Eh

Spin

S^2

S**2 before annihilation = 0.7644

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5442 0.2745 -0.0166 7.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4960 -173.3853 -179.0669 3.9366 3.8443 1.7762

JOB |

Energies

Energy Value Units
SCF Done: -1146.80375689 Eh
Zero-point correction 0.588907 Eh
Thermal correction to Energy 0.618859 Eh
Thermal correction to Enthalpy 0.619803 Eh
Thermal correction to Gibbs Free Energy 0.528364 Eh
Sum of electronic and zero-point Energies -1146.214850 Eh
Sum of electronic and thermal Energies -1146.184898 Eh
Sum of electronic and thermal Enthalpies -1146.183954 Eh
Sum of electronic and thermal Free Energies -1146.275393 Eh

Spin

S^2

S**2 before annihilation = 0.7644

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5442 0.2745 -0.0166 7.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4960 -173.3853 -179.0669 3.9366 3.8443 1.7762

JOB |

Energies

Energy Value Units
SCF Done: -1148.01563343 Eh

Energy Value Units
HF -1148.0156334 Eh

Spin

S^2

S**2 before annihilation = 0.7641

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4438 0.3487 -0.1743 7.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4261 -174.7533 -180.7066 3.9842 3.6711 2.0265

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