GENERAL INFO

Title: /21 21_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477227
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BN2O2
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: -711.568661726 Eh

Spin

S^2

S**2 before annihilation = 0.8161

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4043 2.9888 -0.2747 11.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8788 -71.2491 -96.1844 2.9303 7.3504 3.2041

JOB |

Energies

Energy Value Units
SCF Done: -711.568661726 Eh
Zero-point correction 0.241134 Eh
Thermal correction to Energy 0.256378 Eh
Thermal correction to Enthalpy 0.257322 Eh
Thermal correction to Gibbs Free Energy 0.196955 Eh
Sum of electronic and zero-point Energies -711.327528 Eh
Sum of electronic and thermal Energies -711.312284 Eh
Sum of electronic and thermal Enthalpies -711.311339 Eh
Sum of electronic and thermal Free Energies -711.371706 Eh

Spin

S^2

S**2 before annihilation = 0.8161

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4043 2.9888 -0.2747 11.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8788 -71.2491 -96.1844 2.9304 7.3504 3.2041

JOB |

Energies

Energy Value Units
SCF Done: -712.348365695 Eh

Energy Value Units
HF -712.3483657 Eh

Spin

S^2

S**2 before annihilation = 0.8126

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5650 3.0744 -0.2078 11.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0041 -72.4085 -96.8262 2.9306 7.5484 3.4904

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