GENERAL INFO

Title: /25 25_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474433
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C12H15BNO
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: -620.383149728 Eh

Spin

S^2

S**2 before annihilation = 0.8051

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4853 -1.5168 -1.1366 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9175 -93.8318 -85.2673 -0.0097 -0.1204 -4.4698

JOB |

Energies

Energy Value Units
SCF Done: -620.383149728 Eh
Zero-point correction 0.246233 Eh
Thermal correction to Energy 0.260651 Eh
Thermal correction to Enthalpy 0.261595 Eh
Thermal correction to Gibbs Free Energy 0.203142 Eh
Sum of electronic and zero-point Energies -620.136917 Eh
Sum of electronic and thermal Energies -620.122499 Eh
Sum of electronic and thermal Enthalpies -620.121554 Eh
Sum of electronic and thermal Free Energies -620.180007 Eh

Spin

S^2

S**2 before annihilation = 0.8051

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4853 -1.5168 -1.1366 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9175 -93.8318 -85.2673 -0.0097 -0.1204 -4.4698

JOB |

Energies

Energy Value Units
SCF Done: -621.052738179 Eh

Energy Value Units
HF -621.0527382 Eh

Spin

S^2

S**2 before annihilation = 0.8034

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4160 -1.4511 -1.0369 2.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0140 -94.3190 -85.9057 -0.2744 -0.4584 -4.8115

Report data Creative Commons License
This HTML file Creative Commons License