GENERAL INFO

Title: /16 16_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474236
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H15BNO2
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: -733.612250295 Eh

Spin

S^2

S**2 before annihilation = 0.8036

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5688 3.1697 -1.1914 5.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0352 -107.1838 -91.3204 11.4801 -2.4339 3.2011

JOB |

Energies

Energy Value Units
SCF Done: -733.612250295 Eh
Zero-point correction 0.257638 Eh
Thermal correction to Energy 0.273520 Eh
Thermal correction to Enthalpy 0.274465 Eh
Thermal correction to Gibbs Free Energy 0.212902 Eh
Sum of electronic and zero-point Energies -733.354613 Eh
Sum of electronic and thermal Energies -733.338730 Eh
Sum of electronic and thermal Enthalpies -733.337786 Eh
Sum of electronic and thermal Free Energies -733.399349 Eh

Spin

S^2

S**2 before annihilation = 0.8036

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5689 3.1697 -1.1914 5.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0352 -107.1838 -91.3204 11.4801 -2.4339 3.2011

JOB |

Energies

Energy Value Units
SCF Done: -734.411622505 Eh

Energy Value Units
HF -734.4116225 Eh

Spin

S^2

S**2 before annihilation = 0.8021

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9834 3.1755 -1.0798 6.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2307 -108.2614 -91.6526 11.6957 -2.2829 3.7284

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