GENERAL INFO

Title: /124 124_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476698
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BNO4
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: -773.371021573 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2436 0.9174 1.6903 5.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3122 -98.5770 -99.3616 9.9628 9.1353 0.7591

JOB |

Energies

Energy Value Units
SCF Done: -773.371021573 Eh
Zero-point correction 0.314114 Eh
Thermal correction to Energy 0.332475 Eh
Thermal correction to Enthalpy 0.333419 Eh
Thermal correction to Gibbs Free Energy 0.266162 Eh
Sum of electronic and zero-point Energies -773.056908 Eh
Sum of electronic and thermal Energies -773.038547 Eh
Sum of electronic and thermal Enthalpies -773.037603 Eh
Sum of electronic and thermal Free Energies -773.104860 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2436 0.9174 1.6903 5.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3122 -98.5770 -99.3616 9.9628 9.1353 0.7592

JOB |

Energies

Energy Value Units
SCF Done: -774.233284972 Eh

Energy Value Units
HF -774.233285 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3350 0.9149 1.8169 5.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7397 -100.3096 -100.0517 10.1397 9.1388 0.7109

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