GENERAL INFO

Title: /52 52_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475077
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BN2O2
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: -750.865936948 Eh

Spin

S^2

S**2 before annihilation = 0.7809

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4362 -2.2875 1.2792 8.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8010 -94.2821 -99.2217 -3.5568 -9.6775 -9.9171

JOB |

Energies

Energy Value Units
SCF Done: -750.865936948 Eh
Zero-point correction 0.269799 Eh
Thermal correction to Energy 0.286377 Eh
Thermal correction to Enthalpy 0.287321 Eh
Thermal correction to Gibbs Free Energy 0.224076 Eh
Sum of electronic and zero-point Energies -750.596138 Eh
Sum of electronic and thermal Energies -750.579560 Eh
Sum of electronic and thermal Enthalpies -750.578616 Eh
Sum of electronic and thermal Free Energies -750.641861 Eh

Spin

S^2

S**2 before annihilation = 0.7809

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4362 -2.2875 1.2792 8.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8010 -94.2821 -99.2217 -3.5568 -9.6775 -9.9171

JOB |

Energies

Energy Value Units
SCF Done: -751.686736197 Eh

Energy Value Units
HF -751.6867362 Eh

Spin

S^2

S**2 before annihilation = 0.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5493 -2.1668 1.2565 8.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5031 -94.9315 -100.2036 -4.1578 -10.0263 -10.1773

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