GENERAL INFO

Title: /125 125_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476725
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BNO
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: -547.880441242 Eh

Spin

S^2

S**2 before annihilation = 0.7675

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6862 -1.2403 -3.8220 4.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3896 -83.3142 -84.9741 -3.0632 0.1814 -1.0152

JOB |

Energies

Energy Value Units
SCF Done: -547.880441242 Eh
Zero-point correction 0.305444 Eh
Thermal correction to Energy 0.319619 Eh
Thermal correction to Enthalpy 0.320563 Eh
Thermal correction to Gibbs Free Energy 0.263437 Eh
Sum of electronic and zero-point Energies -547.574997 Eh
Sum of electronic and thermal Energies -547.560822 Eh
Sum of electronic and thermal Enthalpies -547.559878 Eh
Sum of electronic and thermal Free Energies -547.617004 Eh

Spin

S^2

S**2 before annihilation = 0.7675

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6862 -1.2403 -3.8221 4.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3896 -83.3142 -84.9741 -3.0632 0.1814 -1.0152

JOB |

Energies

Energy Value Units
SCF Done: -548.476316565 Eh

Energy Value Units
HF -548.4763166 Eh

Spin

S^2

S**2 before annihilation = 0.7668

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9033 -1.1805 -3.7560 4.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1474 -83.6170 -85.5247 -3.2134 0.3595 -0.8037

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