GENERAL INFO

Title: /44 44_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474887
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BN3O
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: -691.783179245 Eh

Spin

S^2

S**2 before annihilation = 0.7835

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6290 0.2848 -1.9262 3.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8858 -91.3784 -91.5458 -3.9406 -7.7636 6.8497

JOB |

Energies

Energy Value Units
SCF Done: -691.783179245 Eh
Zero-point correction 0.253760 Eh
Thermal correction to Energy 0.268587 Eh
Thermal correction to Enthalpy 0.269532 Eh
Thermal correction to Gibbs Free Energy 0.210957 Eh
Sum of electronic and zero-point Energies -691.529419 Eh
Sum of electronic and thermal Energies -691.514592 Eh
Sum of electronic and thermal Enthalpies -691.513648 Eh
Sum of electronic and thermal Free Energies -691.572222 Eh

Spin

S^2

S**2 before annihilation = 0.7835

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6290 0.2848 -1.9262 3.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8858 -91.3784 -91.5458 -3.9406 -7.7636 6.8497

JOB |

Energies

Energy Value Units
SCF Done: -692.532919235 Eh

Energy Value Units
HF -692.5329192 Eh

Spin

S^2

S**2 before annihilation = 0.7820

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5896 0.1361 -1.9041 3.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3062 -92.6303 -92.1167 -3.3899 -7.3762 6.9008

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