GENERAL INFO

Title: /8 8_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475706
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H15BN5O4
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: -1216.88213882 Eh

Spin

S^2

S**2 before annihilation = 0.7919

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2738 -2.3111 -1.8066 8.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2390 -145.8850 -141.1311 -18.8113 2.5205 6.7193

JOB |

Energies

Energy Value Units
SCF Done: -1216.88213882 Eh
Zero-point correction 0.302209 Eh
Thermal correction to Energy 0.326930 Eh
Thermal correction to Enthalpy 0.327874 Eh
Thermal correction to Gibbs Free Energy 0.244036 Eh
Sum of electronic and zero-point Energies -1216.579930 Eh
Sum of electronic and thermal Energies -1216.555209 Eh
Sum of electronic and thermal Enthalpies -1216.554264 Eh
Sum of electronic and thermal Free Energies -1216.638102 Eh

Spin

S^2

S**2 before annihilation = 0.7919

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2738 -2.3111 -1.8066 8.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2390 -145.8850 -141.1311 -18.8113 2.5205 6.7193

JOB |

Energies

Energy Value Units
SCF Done: -1218.22885376 Eh

Energy Value Units
HF -1218.2288538 Eh

Spin

S^2

S**2 before annihilation = 0.7895

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2845 -2.2709 -1.6464 8.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6694 -147.3371 -141.9931 -18.7283 2.5446 7.2213

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