GENERAL INFO

Title: /1 1_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474063
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H11BN5O2
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: -949.984689163 Eh

Spin

S^2

S**2 before annihilation = 0.7759

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2972 -3.2350 5.3172 13.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4051 -143.5831 -120.0921 -5.5303 16.2466 -4.8477

JOB |

Energies

Energy Value Units
SCF Done: -949.984689163 Eh
Zero-point correction 0.233691 Eh
Thermal correction to Energy 0.252409 Eh
Thermal correction to Enthalpy 0.253353 Eh
Thermal correction to Gibbs Free Energy 0.185497 Eh
Sum of electronic and zero-point Energies -949.750998 Eh
Sum of electronic and thermal Energies -949.732280 Eh
Sum of electronic and thermal Enthalpies -949.731336 Eh
Sum of electronic and thermal Free Energies -949.799192 Eh

Spin

S^2

S**2 before annihilation = 0.7759

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2972 -3.2350 5.3172 13.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4051 -143.5831 -120.0921 -5.5303 16.2466 -4.8477

JOB |

Energies

Energy Value Units
SCF Done: -951.027939324 Eh

Energy Value Units
HF -951.0279393 Eh

Spin

S^2

S**2 before annihilation = 0.7748

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6689 -3.3524 5.3639 14.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3620 -145.1896 -121.0746 -5.6833 16.5284 -5.2045

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