GENERAL INFO

Title: /58 58_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475205
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO6
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: -998.653247129 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0960 1.7608 0.9493 3.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3881 -118.5332 -115.0640 -1.8550 0.8847 2.4374

JOB |

Energies

Energy Value Units
SCF Done: -998.653247129 Eh
Zero-point correction 0.312598 Eh
Thermal correction to Energy 0.334754 Eh
Thermal correction to Enthalpy 0.335698 Eh
Thermal correction to Gibbs Free Energy 0.259261 Eh
Sum of electronic and zero-point Energies -998.340649 Eh
Sum of electronic and thermal Energies -998.318494 Eh
Sum of electronic and thermal Enthalpies -998.317549 Eh
Sum of electronic and thermal Free Energies -998.393986 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0960 1.7608 0.9493 3.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3880 -118.5332 -115.0640 -1.8550 0.8847 2.4374

JOB |

Energies

Energy Value Units
SCF Done: -999.769373571 Eh

Energy Value Units
HF -999.7693736 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1037 1.5780 0.7758 3.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8688 -120.4952 -115.4321 -1.7440 1.3917 2.5904

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