GENERAL INFO

Title: /20 20_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474339
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BN3O2
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: -765.736581061 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4137 -3.1418 0.7611 9.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3293 -91.9806 -97.0076 -2.2465 -6.3323 -0.6329

JOB |

Energies

Energy Value Units
SCF Done: -765.736581061 Eh
Zero-point correction 0.237342 Eh
Thermal correction to Energy 0.252953 Eh
Thermal correction to Enthalpy 0.253898 Eh
Thermal correction to Gibbs Free Energy 0.191296 Eh
Sum of electronic and zero-point Energies -765.499239 Eh
Sum of electronic and thermal Energies -765.483628 Eh
Sum of electronic and thermal Enthalpies -765.482684 Eh
Sum of electronic and thermal Free Energies -765.545285 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4137 -3.1418 0.7611 9.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3293 -91.9807 -97.0076 -2.2465 -6.3323 -0.6329

JOB |

Energies

Energy Value Units
SCF Done: -766.575195480 Eh

Energy Value Units
HF -766.5751955 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6126 -3.0391 0.7914 9.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0971 -92.1723 -97.5468 -2.7207 -6.5570 -0.3794

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