GENERAL INFO

Title: /5 5_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475018
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H10BN6O
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: -814.718037863 Eh

Spin

S^2

S**2 before annihilation = 0.7737

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4420 4.6559 -2.0017 13.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6120 -110.8162 -106.9817 17.4867 -8.4195 -2.4348

JOB |

Energies

Energy Value Units
SCF Done: -814.718037863 Eh
Zero-point correction 0.206294 Eh
Thermal correction to Energy 0.223189 Eh
Thermal correction to Enthalpy 0.224133 Eh
Thermal correction to Gibbs Free Energy 0.158591 Eh
Sum of electronic and zero-point Energies -814.511744 Eh
Sum of electronic and thermal Energies -814.494849 Eh
Sum of electronic and thermal Enthalpies -814.493905 Eh
Sum of electronic and thermal Free Energies -814.559447 Eh

Spin

S^2

S**2 before annihilation = 0.7737

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4420 4.6559 -2.0017 13.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6120 -110.8162 -106.9817 17.4867 -8.4195 -2.4348

JOB |

Energies

Energy Value Units
SCF Done: -815.617215312 Eh

Energy Value Units
HF -815.6172153 Eh

Spin

S^2

S**2 before annihilation = 0.7737

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7834 4.8272 -1.9899 13.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1330 -111.8084 -108.4941 17.9437 -8.4949 -2.5661

Report data Creative Commons License
This HTML file Creative Commons License