GENERAL INFO

Title: /31 31_OMe_TS_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474573
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H15BNO
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: -620.410174334 Eh

Spin

S^2

S**2 before annihilation = 0.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4859 -0.4019 0.6924 9.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0297 -84.3289 -94.7259 6.8434 -3.9304 0.9806

JOB |

Energies

Energy Value Units
SCF Done: -620.410174334 Eh
Zero-point correction 0.246932 Eh
Thermal correction to Energy 0.260373 Eh
Thermal correction to Enthalpy 0.261317 Eh
Thermal correction to Gibbs Free Energy 0.205527 Eh
Sum of electronic and zero-point Energies -620.163243 Eh
Sum of electronic and thermal Energies -620.149802 Eh
Sum of electronic and thermal Enthalpies -620.148858 Eh
Sum of electronic and thermal Free Energies -620.204648 Eh

Spin

S^2

S**2 before annihilation = 0.7795

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4859 -0.4019 0.6924 9.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0297 -84.3289 -94.7259 6.8434 -3.9304 0.9806

JOB |

Energies

Energy Value Units
SCF Done: -621.079171164 Eh

Energy Value Units
HF -621.0791712 Eh

Spin

S^2

S**2 before annihilation = 0.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2935 -0.3612 0.6169 9.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1063 -85.0839 -95.3237 6.6331 -3.6731 0.9108

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