GENERAL INFO

Title: /102 102_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476215
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BN2O2
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: -790.177356134 Eh

Spin

S^2

S**2 before annihilation = 0.7729

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1030 1.6076 -0.9412 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0608 -114.2118 -99.2247 -0.4682 2.9835 -6.7567

JOB |

Energies

Energy Value Units
SCF Done: -790.177356134 Eh
Zero-point correction 0.296467 Eh
Thermal correction to Energy 0.314206 Eh
Thermal correction to Enthalpy 0.315150 Eh
Thermal correction to Gibbs Free Energy 0.251028 Eh
Sum of electronic and zero-point Energies -789.880889 Eh
Sum of electronic and thermal Energies -789.863150 Eh
Sum of electronic and thermal Enthalpies -789.862206 Eh
Sum of electronic and thermal Free Energies -789.926329 Eh

Spin

S^2

S**2 before annihilation = 0.7729

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1030 1.6076 -0.9412 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0608 -114.2118 -99.2247 -0.4682 2.9835 -6.7567

JOB |

Energies

Energy Value Units
SCF Done: -791.035059579 Eh

Energy Value Units
HF -791.0350596 Eh

Spin

S^2

S**2 before annihilation = 0.7728

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9739 1.8224 -0.8749 3.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3358 -115.3606 -99.9549 -0.2522 3.0033 -6.9233

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