GENERAL INFO

Title: /1 1_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474052
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H13BN5O5
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: -1252.83093378 Eh

Spin

S^2

S**2 before annihilation = 0.7754

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0905 2.8219 -0.4483 13.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6932 -139.3844 -165.4151 -16.5916 -3.9847 -13.2929

JOB |

Energies

Energy Value Units
SCF Done: -1252.83093378 Eh
Zero-point correction 0.282669 Eh
Thermal correction to Energy 0.308351 Eh
Thermal correction to Enthalpy 0.309296 Eh
Thermal correction to Gibbs Free Energy 0.221699 Eh
Sum of electronic and zero-point Energies -1252.548265 Eh
Sum of electronic and thermal Energies -1252.522582 Eh
Sum of electronic and thermal Enthalpies -1252.521638 Eh
Sum of electronic and thermal Free Energies -1252.609235 Eh

Spin

S^2

S**2 before annihilation = 0.7754

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0905 2.8219 -0.4483 13.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6932 -139.3845 -165.4151 -16.5916 -3.9848 -13.2929

JOB |

Energies

Energy Value Units
SCF Done: -1254.22343245 Eh

Energy Value Units
HF -1254.2234324 Eh

Spin

S^2

S**2 before annihilation = 0.7735

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2434 3.0006 -0.4311 13.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5249 -140.4793 -167.2665 -16.8485 -3.9655 -13.8333

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