GENERAL INFO

Title: /39 39_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474750
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BNO4
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: -809.023355080 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6077 1.3361 5.1259 7.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8233 -105.3056 -98.1059 1.1086 -7.7509 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -809.023355080 Eh
Zero-point correction 0.271778 Eh
Thermal correction to Energy 0.289750 Eh
Thermal correction to Enthalpy 0.290695 Eh
Thermal correction to Gibbs Free Energy 0.223989 Eh
Sum of electronic and zero-point Energies -808.751577 Eh
Sum of electronic and thermal Energies -808.733605 Eh
Sum of electronic and thermal Enthalpies -808.732661 Eh
Sum of electronic and thermal Free Energies -808.799367 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6077 1.3361 5.1259 7.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8233 -105.3056 -98.1059 1.1086 -7.7509 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -809.922936686 Eh

Energy Value Units
HF -809.9229367 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7046 1.2476 5.1473 7.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4087 -106.1427 -98.5335 0.8972 -7.8108 0.1547

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