GENERAL INFO

Title: /53 53_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475105
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BN2O2
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: -790.109483302 Eh

Spin

S^2

S**2 before annihilation = 0.7844

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4640 -0.2748 -2.4537 4.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3576 -116.3667 -101.7198 9.5960 2.9096 -0.4667

JOB |

Energies

Energy Value Units
SCF Done: -790.109483302 Eh
Zero-point correction 0.297121 Eh
Thermal correction to Energy 0.315048 Eh
Thermal correction to Enthalpy 0.315992 Eh
Thermal correction to Gibbs Free Energy 0.249660 Eh
Sum of electronic and zero-point Energies -789.812362 Eh
Sum of electronic and thermal Energies -789.794436 Eh
Sum of electronic and thermal Enthalpies -789.793492 Eh
Sum of electronic and thermal Free Energies -789.859823 Eh

Spin

S^2

S**2 before annihilation = 0.7844

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4640 -0.2748 -2.4537 4.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3576 -116.3667 -101.7198 9.5960 2.9096 -0.4667

JOB |

Energies

Energy Value Units
SCF Done: -790.972511376 Eh

Energy Value Units
HF -790.9725114 Eh

Spin

S^2

S**2 before annihilation = 0.7832

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3372 -0.3720 -2.2943 4.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9915 -117.2054 -102.4289 9.4621 2.6478 -0.0774

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