GENERAL INFO

Title: /96 96_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476088
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H23BNO2
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: -662.272141147 Eh

Spin

S^2

S**2 before annihilation = 0.7742

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0305 -5.4087 1.2291 6.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9871 -102.9650 -92.2714 -5.0316 -3.2895 3.7238

JOB |

Energies

Energy Value Units
SCF Done: -662.272141147 Eh
Zero-point correction 0.338018 Eh
Thermal correction to Energy 0.354379 Eh
Thermal correction to Enthalpy 0.355324 Eh
Thermal correction to Gibbs Free Energy 0.293127 Eh
Sum of electronic and zero-point Energies -661.934123 Eh
Sum of electronic and thermal Energies -661.917762 Eh
Sum of electronic and thermal Enthalpies -661.916818 Eh
Sum of electronic and thermal Free Energies -661.979014 Eh

Spin

S^2

S**2 before annihilation = 0.7742

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0305 -5.4087 1.2291 6.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9871 -102.9650 -92.2714 -5.0316 -3.2895 3.7238

JOB |

Energies

Energy Value Units
SCF Done: -662.997973307 Eh

Energy Value Units
HF -662.9979733 Eh

Spin

S^2

S**2 before annihilation = 0.7730

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0265 -5.2501 1.2849 6.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0699 -103.4882 -92.7132 -4.8250 -3.1098 3.5602

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