GENERAL INFO

Title: /21 21_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477221
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H14BN2O3
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: -824.818542042 Eh

Spin

S^2

S**2 before annihilation = 0.7999

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6226 -2.9249 -0.0486 9.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5329 -84.1353 -105.5118 -17.7777 -4.4032 -5.4778

JOB |

Energies

Energy Value Units
SCF Done: -824.818542042 Eh
Zero-point correction 0.252856 Eh
Thermal correction to Energy 0.269373 Eh
Thermal correction to Enthalpy 0.270317 Eh
Thermal correction to Gibbs Free Energy 0.207560 Eh
Sum of electronic and zero-point Energies -824.565686 Eh
Sum of electronic and thermal Energies -824.549169 Eh
Sum of electronic and thermal Enthalpies -824.548225 Eh
Sum of electronic and thermal Free Energies -824.610982 Eh

Spin

S^2

S**2 before annihilation = 0.7999

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6226 -2.9249 -0.0486 9.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5329 -84.1353 -105.5118 -17.7777 -4.4032 -5.4778

JOB |

Energies

Energy Value Units
SCF Done: -825.727297238 Eh

Energy Value Units
HF -825.7272972 Eh

Spin

S^2

S**2 before annihilation = 0.7972

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7393 -2.9649 0.1230 9.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4781 -85.1067 -106.1798 -18.0382 -4.6178 -5.5537

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