GENERAL INFO

Title: /19 19_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474302
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H12BN4O2
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: -743.661562685 Eh

Spin

S^2

S**2 before annihilation = 0.7846

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3202 -3.8571 -1.1970 9.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1588 -98.8193 -87.7317 8.2477 2.8014 -3.7500

JOB |

Energies

Energy Value Units
SCF Done: -743.661562685 Eh
Zero-point correction 0.219201 Eh
Thermal correction to Energy 0.233660 Eh
Thermal correction to Enthalpy 0.234604 Eh
Thermal correction to Gibbs Free Energy 0.176401 Eh
Sum of electronic and zero-point Energies -743.442361 Eh
Sum of electronic and thermal Energies -743.427903 Eh
Sum of electronic and thermal Enthalpies -743.426959 Eh
Sum of electronic and thermal Free Energies -743.485162 Eh

Spin

S^2

S**2 before annihilation = 0.7846

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3202 -3.8571 -1.1970 9.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1588 -98.8193 -87.7317 8.2477 2.8013 -3.7500

JOB |

Energies

Energy Value Units
SCF Done: -744.481260334 Eh

Energy Value Units
HF -744.4812603 Eh

Spin

S^2

S**2 before annihilation = 0.7827

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4494 -4.0075 -1.1843 9.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5663 -99.6747 -88.5265 8.5421 2.7102 -3.9745

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