GENERAL INFO

Title: /40 41_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474806
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H13BNO2
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: -580.181478590 Eh

Spin

S^2

S**2 before annihilation = 0.7844

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2603 -2.5318 -0.9470 2.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2478 -72.9527 -77.3688 0.1779 5.3115 -0.0418

JOB |

Energies

Energy Value Units
SCF Done: -580.181478590 Eh
Zero-point correction 0.209223 Eh
Thermal correction to Energy 0.222009 Eh
Thermal correction to Enthalpy 0.222953 Eh
Thermal correction to Gibbs Free Energy 0.169101 Eh
Sum of electronic and zero-point Energies -579.972256 Eh
Sum of electronic and thermal Energies -579.959470 Eh
Sum of electronic and thermal Enthalpies -579.958526 Eh
Sum of electronic and thermal Free Energies -580.012378 Eh

Spin

S^2

S**2 before annihilation = 0.7844

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2603 -2.5318 -0.9470 2.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2478 -72.9527 -77.3688 0.1779 5.3115 -0.0418

JOB |

Energies

Energy Value Units
SCF Done: -580.820863412 Eh

Energy Value Units
HF -580.8208634 Eh

Spin

S^2

S**2 before annihilation = 0.7829

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1288 -2.4394 -1.0421 2.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9891 -73.1240 -77.8055 0.3175 5.6986 -0.2426

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