GENERAL INFO

Title: /137 137_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476972
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN2O
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: -482.960026263 Eh

Spin

S^2

S**2 before annihilation = 0.7827

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3499 2.5681 0.1786 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5196 -69.4088 -64.0417 7.3156 2.4245 5.8553

JOB |

Energies

Energy Value Units
SCF Done: -482.960026263 Eh
Zero-point correction 0.186980 Eh
Thermal correction to Energy 0.197820 Eh
Thermal correction to Enthalpy 0.198764 Eh
Thermal correction to Gibbs Free Energy 0.149188 Eh
Sum of electronic and zero-point Energies -482.773046 Eh
Sum of electronic and thermal Energies -482.762207 Eh
Sum of electronic and thermal Enthalpies -482.761262 Eh
Sum of electronic and thermal Free Energies -482.810838 Eh

Spin

S^2

S**2 before annihilation = 0.7827

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3499 2.5681 0.1786 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5196 -69.4088 -64.0417 7.3156 2.4245 5.8553

JOB |

Energies

Energy Value Units
SCF Done: -483.491869098 Eh

Energy Value Units
HF -483.4918691 Eh

Spin

S^2

S**2 before annihilation = 0.7807

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4413 2.3571 0.1149 4.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2789 -69.7141 -64.3487 7.0487 2.3741 5.7793

Report data Creative Commons License
This HTML file Creative Commons License