GENERAL INFO

Title: /46 46_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474929
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BN2O
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: -675.708386730 Eh

Spin

S^2

S**2 before annihilation = 0.7821

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4992 -1.6395 -0.4224 5.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8092 -97.6059 -90.2408 9.1088 -4.9059 2.4251

JOB |

Energies

Energy Value Units
SCF Done: -675.708386730 Eh
Zero-point correction 0.264962 Eh
Thermal correction to Energy 0.280144 Eh
Thermal correction to Enthalpy 0.281088 Eh
Thermal correction to Gibbs Free Energy 0.220558 Eh
Sum of electronic and zero-point Energies -675.443425 Eh
Sum of electronic and thermal Energies -675.428243 Eh
Sum of electronic and thermal Enthalpies -675.427298 Eh
Sum of electronic and thermal Free Energies -675.487829 Eh

Spin

S^2

S**2 before annihilation = 0.7821

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4992 -1.6395 -0.4224 5.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8092 -97.6059 -90.2408 9.1088 -4.9059 2.4251

JOB |

Energies

Energy Value Units
SCF Done: -676.440022028 Eh

Energy Value Units
HF -676.440022 Eh

Spin

S^2

S**2 before annihilation = 0.7817

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3164 -1.6804 -0.4097 5.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7397 -98.7488 -90.5854 9.2101 -4.7883 2.4370

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