GENERAL INFO

Title: /137 137_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476973
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H12BN2O2
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: -596.187047566 Eh

Spin

S^2

S**2 before annihilation = 0.8042

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9512 1.0291 -0.0659 1.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6996 -74.2290 -80.2755 -9.3356 0.1445 -4.5745

JOB |

Energies

Energy Value Units
SCF Done: -596.187047566 Eh
Zero-point correction 0.197509 Eh
Thermal correction to Energy 0.210384 Eh
Thermal correction to Enthalpy 0.211328 Eh
Thermal correction to Gibbs Free Energy 0.155542 Eh
Sum of electronic and zero-point Energies -595.989538 Eh
Sum of electronic and thermal Energies -595.976664 Eh
Sum of electronic and thermal Enthalpies -595.975719 Eh
Sum of electronic and thermal Free Energies -596.031506 Eh

Spin

S^2

S**2 before annihilation = 0.8042

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9512 1.0291 -0.0659 1.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6996 -74.2290 -80.2755 -9.3356 0.1445 -4.5745

JOB |

Energies

Energy Value Units
SCF Done: -596.848421632 Eh

Energy Value Units
HF -596.8484216 Eh

Spin

S^2

S**2 before annihilation = 0.8023

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8456 1.2125 0.0037 1.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3317 -74.3858 -80.9451 -8.9268 0.2838 -4.4951

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