GENERAL INFO

Title: /52 52_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475083
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BN2O
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: -637.616030988 Eh

Spin

S^2

S**2 before annihilation = 0.7900

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7056 -0.8125 0.0452 3.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1731 -95.8163 -84.4861 -2.0070 -1.4424 -7.3505

JOB |

Energies

Energy Value Units
SCF Done: -637.616030988 Eh
Zero-point correction 0.258035 Eh
Thermal correction to Energy 0.273240 Eh
Thermal correction to Enthalpy 0.274185 Eh
Thermal correction to Gibbs Free Energy 0.214399 Eh
Sum of electronic and zero-point Energies -637.357996 Eh
Sum of electronic and thermal Energies -637.342791 Eh
Sum of electronic and thermal Enthalpies -637.341846 Eh
Sum of electronic and thermal Free Energies -637.401632 Eh

Spin

S^2

S**2 before annihilation = 0.7900

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7056 -0.8125 0.0452 3.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1731 -95.8163 -84.4861 -2.0070 -1.4424 -7.3505

JOB |

Energies

Energy Value Units
SCF Done: -638.309026656 Eh

Energy Value Units
HF -638.3090267 Eh

Spin

S^2

S**2 before annihilation = 0.7891

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6591 -0.7529 0.1041 3.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4821 -96.5118 -85.3276 -2.4301 -1.7321 -7.7974

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