GENERAL INFO

Title: /4 4_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474789
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BN4O2
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: -860.226827438 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7745 4.1074 0.1312 11.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0626 -112.0589 -107.6248 -14.9107 4.1233 3.6628

JOB |

Energies

Energy Value Units
SCF Done: -860.226827438 Eh
Zero-point correction 0.274929 Eh
Thermal correction to Energy 0.294127 Eh
Thermal correction to Enthalpy 0.295071 Eh
Thermal correction to Gibbs Free Energy 0.223286 Eh
Sum of electronic and zero-point Energies -859.951898 Eh
Sum of electronic and thermal Energies -859.932700 Eh
Sum of electronic and thermal Enthalpies -859.931756 Eh
Sum of electronic and thermal Free Energies -860.003541 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7745 4.1074 0.1312 11.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0626 -112.0589 -107.6248 -14.9107 4.1233 3.6628

JOB |

Energies

Energy Value Units
SCF Done: -861.171911346 Eh

Energy Value Units
HF -861.1719113 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9913 4.0786 0.1552 11.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8123 -113.4444 -108.3587 -15.1911 4.1275 3.9328

Report data Creative Commons License
This HTML file Creative Commons License