GENERAL INFO

Title: /72 72_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475563
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BN3O
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: -653.712551794 Eh

Spin

S^2

S**2 before annihilation = 0.7869

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6031 1.6033 0.3058 3.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4734 -87.2893 -82.7894 -0.8599 4.4256 8.0583

JOB |

Energies

Energy Value Units
SCF Done: -653.712551794 Eh
Zero-point correction 0.247067 Eh
Thermal correction to Energy 0.261509 Eh
Thermal correction to Enthalpy 0.262453 Eh
Thermal correction to Gibbs Free Energy 0.205352 Eh
Sum of electronic and zero-point Energies -653.465485 Eh
Sum of electronic and thermal Energies -653.451043 Eh
Sum of electronic and thermal Enthalpies -653.450099 Eh
Sum of electronic and thermal Free Energies -653.507200 Eh

Spin

S^2

S**2 before annihilation = 0.7869

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6031 1.6033 0.3058 3.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4734 -87.2893 -82.7894 -0.8599 4.4256 8.0583

JOB |

Energies

Energy Value Units
SCF Done: -654.424424079 Eh

Energy Value Units
HF -654.4244241 Eh

Spin

S^2

S**2 before annihilation = 0.7840

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8083 1.3606 0.2190 4.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7254 -88.4873 -83.5318 -1.3185 4.3250 8.1131

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