GENERAL INFO

Title: /40 41_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474800
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BNO
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: -466.941244174 Eh

Spin

S^2

S**2 before annihilation = 0.7878

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3808 3.6173 -0.0436 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6791 -67.3433 -65.9524 -1.5399 -3.4306 5.0747

JOB |

Energies

Energy Value Units
SCF Done: -466.941244174 Eh
Zero-point correction 0.198153 Eh
Thermal correction to Energy 0.209423 Eh
Thermal correction to Enthalpy 0.210368 Eh
Thermal correction to Gibbs Free Energy 0.159781 Eh
Sum of electronic and zero-point Energies -466.743091 Eh
Sum of electronic and thermal Energies -466.731821 Eh
Sum of electronic and thermal Enthalpies -466.730877 Eh
Sum of electronic and thermal Free Energies -466.781463 Eh

Spin

S^2

S**2 before annihilation = 0.7878

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3808 3.6173 -0.0436 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6791 -67.3433 -65.9524 -1.5399 -3.4306 5.0747

JOB |

Energies

Energy Value Units
SCF Done: -467.451798540 Eh

Energy Value Units
HF -467.4517985 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3563 3.4163 -0.1069 3.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3692 -67.7104 -66.3490 -1.0800 -3.4288 4.9457

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