GENERAL INFO

Title: /128 128_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476783
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN2O2
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: -558.103426662 Eh

Spin

S^2

S**2 before annihilation = 0.7836

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6122 -0.2665 -0.9933 3.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2261 -68.8310 -75.8434 -5.5226 4.8626 -1.5421

JOB |

Energies

Energy Value Units
SCF Done: -558.103426662 Eh
Zero-point correction 0.190353 Eh
Thermal correction to Energy 0.203163 Eh
Thermal correction to Enthalpy 0.204107 Eh
Thermal correction to Gibbs Free Energy 0.149260 Eh
Sum of electronic and zero-point Energies -557.913073 Eh
Sum of electronic and thermal Energies -557.900264 Eh
Sum of electronic and thermal Enthalpies -557.899320 Eh
Sum of electronic and thermal Free Energies -557.954167 Eh

Spin

S^2

S**2 before annihilation = 0.7836

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6122 -0.2665 -0.9933 3.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2261 -68.8310 -75.8434 -5.5226 4.8626 -1.5421

JOB |

Energies

Energy Value Units
SCF Done: -558.724574283 Eh

Energy Value Units
HF -558.7245743 Eh

Spin

S^2

S**2 before annihilation = 0.7827

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7473 -0.1876 -0.9360 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0652 -69.1443 -76.5681 -4.7554 5.2405 -1.4727

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