GENERAL INFO

Title: /43 43_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474869
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H19BNO2
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: -736.089682041 Eh

Spin

S^2

S**2 before annihilation = 0.8050

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3982 -2.1457 0.9984 5.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6937 -100.0250 -100.6114 1.5237 -9.0700 -5.9163

JOB |

Energies

Energy Value Units
SCF Done: -736.089682041 Eh
Zero-point correction 0.304275 Eh
Thermal correction to Energy 0.320988 Eh
Thermal correction to Enthalpy 0.321932 Eh
Thermal correction to Gibbs Free Energy 0.258397 Eh
Sum of electronic and zero-point Energies -735.785407 Eh
Sum of electronic and thermal Energies -735.768694 Eh
Sum of electronic and thermal Enthalpies -735.767750 Eh
Sum of electronic and thermal Free Energies -735.831285 Eh

Spin

S^2

S**2 before annihilation = 0.8050

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3982 -2.1457 0.9984 5.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6937 -100.0250 -100.6114 1.5237 -9.0700 -5.9163

JOB |

Energies

Energy Value Units
SCF Done: -736.890027788 Eh

Energy Value Units
HF -736.8900278 Eh

Spin

S^2

S**2 before annihilation = 0.8025

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7971 -2.0434 1.0645 6.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0797 -100.4990 -101.2796 0.9704 -9.2615 -6.0298

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