GENERAL INFO

Title: /58 58_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475213
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BNO3
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: -695.854909813 Eh

Spin

S^2

S**2 before annihilation = 0.7813

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9444 1.7802 1.0193 2.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5130 -88.4961 -87.3831 2.9391 3.0593 2.2496

JOB |

Energies

Energy Value Units
SCF Done: -695.854909813 Eh
Zero-point correction 0.266304 Eh
Thermal correction to Energy 0.283017 Eh
Thermal correction to Enthalpy 0.283961 Eh
Thermal correction to Gibbs Free Energy 0.221297 Eh
Sum of electronic and zero-point Energies -695.588606 Eh
Sum of electronic and thermal Energies -695.571893 Eh
Sum of electronic and thermal Enthalpies -695.570949 Eh
Sum of electronic and thermal Free Energies -695.633613 Eh

Spin

S^2

S**2 before annihilation = 0.7813

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9444 1.7802 1.0193 2.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5130 -88.4961 -87.3831 2.9391 3.0593 2.2496

JOB |

Energies

Energy Value Units
SCF Done: -696.623616120 Eh

Energy Value Units
HF -696.6236161 Eh

Spin

S^2

S**2 before annihilation = 0.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0414 1.7084 0.8655 2.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9485 -89.4505 -88.0569 2.5538 2.8882 2.3461

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