GENERAL INFO

Title: /1 1_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474057
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H11BN5O3
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: -1063.20737751 Eh

Spin

S^2

S**2 before annihilation = 0.7982

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5614 -6.1923 -1.9338 15.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5322 -145.6093 -138.1095 2.3722 3.9760 2.7635

JOB |

Energies

Energy Value Units
SCF Done: -1063.20737751 Eh
Zero-point correction 0.243533 Eh
Thermal correction to Energy 0.264206 Eh
Thermal correction to Enthalpy 0.265151 Eh
Thermal correction to Gibbs Free Energy 0.192100 Eh
Sum of electronic and zero-point Energies -1062.963845 Eh
Sum of electronic and thermal Energies -1062.943171 Eh
Sum of electronic and thermal Enthalpies -1062.942227 Eh
Sum of electronic and thermal Free Energies -1063.015278 Eh

Spin

S^2

S**2 before annihilation = 0.7982

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5614 -6.1923 -1.9338 15.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5322 -145.6093 -138.1096 2.3722 3.9760 2.7635

JOB |

Energies

Energy Value Units
SCF Done: -1064.37869438 Eh

Energy Value Units
HF -1064.3786944 Eh

Spin

S^2

S**2 before annihilation = 0.7969

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9729 -6.2715 -1.9539 16.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5081 -147.2645 -139.2420 2.1437 4.0334 2.8338

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