GENERAL INFO

Title: /27 27_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474467
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H18BN4O4
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: -1240.20363345 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3156 -2.5310 5.3522 6.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3694 -145.3847 -159.0789 -4.3018 15.7145 -3.5254

JOB |

Energies

Energy Value Units
SCF Done: -1240.20363345 Eh
Zero-point correction 0.348534 Eh
Thermal correction to Energy 0.372099 Eh
Thermal correction to Enthalpy 0.373043 Eh
Thermal correction to Gibbs Free Energy 0.293426 Eh
Sum of electronic and zero-point Energies -1239.855099 Eh
Sum of electronic and thermal Energies -1239.831534 Eh
Sum of electronic and thermal Enthalpies -1239.830590 Eh
Sum of electronic and thermal Free Energies -1239.910207 Eh

Spin

S^2

S**2 before annihilation = 0.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3156 -2.5310 5.3522 6.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3694 -145.3847 -159.0790 -4.3018 15.7145 -3.5254

JOB |

Energies

Energy Value Units
SCF Done: -1241.55544400 Eh

Energy Value Units
HF -1241.555444 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1956 -2.4901 5.3034 5.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9731 -146.5807 -160.4472 -4.1959 16.1418 -3.7294

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