GENERAL INFO

Title: /4 4_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474779
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BN3O3
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: -878.888613221 Eh

Spin

S^2

S**2 before annihilation = 0.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5763 3.0121 -1.4387 11.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7629 -111.1503 -106.8008 12.1913 -4.1526 1.6126

JOB |

Energies

Energy Value Units
SCF Done: -878.888613221 Eh
Zero-point correction 0.244670 Eh
Thermal correction to Energy 0.262321 Eh
Thermal correction to Enthalpy 0.263265 Eh
Thermal correction to Gibbs Free Energy 0.197673 Eh
Sum of electronic and zero-point Energies -878.643943 Eh
Sum of electronic and thermal Energies -878.626292 Eh
Sum of electronic and thermal Enthalpies -878.625348 Eh
Sum of electronic and thermal Free Energies -878.690940 Eh

Spin

S^2

S**2 before annihilation = 0.7747

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5763 3.0121 -1.4387 11.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7629 -111.1503 -106.8008 12.1913 -4.1526 1.6126

JOB |

Energies

Energy Value Units
SCF Done: -879.856384487 Eh

Energy Value Units
HF -879.8563845 Eh

Spin

S^2

S**2 before annihilation = 0.7744

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9803 3.1101 -1.3546 11.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2982 -112.0465 -107.7261 12.5929 -4.0481 1.9938

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