GENERAL INFO

Title: /12 12_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474149
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H12BN6O
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: -892.049699638 Eh

Spin

S^2

S**2 before annihilation = 0.8309

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6112 -1.2269 1.7710 15.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4866 -110.3240 -117.6732 2.6735 -7.3818 -5.9337

JOB |

Energies

Energy Value Units
SCF Done: -892.049699638 Eh
Zero-point correction 0.239406 Eh
Thermal correction to Energy 0.258206 Eh
Thermal correction to Enthalpy 0.259151 Eh
Thermal correction to Gibbs Free Energy 0.189724 Eh
Sum of electronic and zero-point Energies -891.810294 Eh
Sum of electronic and thermal Energies -891.791493 Eh
Sum of electronic and thermal Enthalpies -891.790549 Eh
Sum of electronic and thermal Free Energies -891.859976 Eh

Spin

S^2

S**2 before annihilation = 0.8309

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6112 -1.2269 1.7711 15.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4866 -110.3240 -117.6732 2.6736 -7.3818 -5.9337

JOB |

Energies

Energy Value Units
SCF Done: -893.027821495 Eh

Energy Value Units
HF -893.0278215 Eh

Spin

S^2

S**2 before annihilation = 0.8309

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7587 -1.2828 1.6795 15.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9954 -111.8337 -118.7408 2.8254 -7.1421 -6.3076

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