GENERAL INFO

Title: /15 15_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474206
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H13B2N4O2
Calculation type: Geometry optimization Minimum
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: -769.109666128 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5556 -3.7540 0.3377 9.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5931 -94.5993 -96.7735 0.2425 -5.6411 -4.7107

JOB |

Energies

Energy Value Units
SCF Done: -769.109666128 Eh
Zero-point correction 0.232950 Eh
Thermal correction to Energy 0.249339 Eh
Thermal correction to Enthalpy 0.250284 Eh
Thermal correction to Gibbs Free Energy 0.186655 Eh
Sum of electronic and zero-point Energies -768.876716 Eh
Sum of electronic and thermal Energies -768.860327 Eh
Sum of electronic and thermal Enthalpies -768.859382 Eh
Sum of electronic and thermal Free Energies -768.923011 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5556 -3.7540 0.3377 9.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5931 -94.5993 -96.7735 0.2425 -5.6411 -4.7107

JOB |

Energies

Energy Value Units
SCF Done: -769.953435742 Eh

Energy Value Units
HF -769.9534357 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5935 -3.6429 0.3313 9.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5994 -95.0329 -97.5270 -0.2824 -5.9389 -4.5768

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