GENERAL INFO

Title: /87 87_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475850
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BNO4
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: -732.911679723 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7830 2.5625 -6.3608 10.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4478 -84.7405 -92.4326 7.8709 6.9989 -3.5113

JOB |

Energies

Energy Value Units
SCF Done: -732.911679723 Eh
Zero-point correction 0.270790 Eh
Thermal correction to Energy 0.285831 Eh
Thermal correction to Enthalpy 0.286775 Eh
Thermal correction to Gibbs Free Energy 0.228445 Eh
Sum of electronic and zero-point Energies -732.640890 Eh
Sum of electronic and thermal Energies -732.625849 Eh
Sum of electronic and thermal Enthalpies -732.624905 Eh
Sum of electronic and thermal Free Energies -732.683235 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7830 2.5625 -6.3608 10.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4478 -84.7405 -92.4326 7.8709 6.9989 -3.5113

JOB |

Energies

Energy Value Units
SCF Done: -733.730448518 Eh

Energy Value Units
HF -733.7304485 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9927 2.6132 -6.0099 10.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5086 -85.5778 -92.9413 8.0422 6.8070 -3.5752

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