GENERAL INFO

Title: /18 18_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474270
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H18BN4O5
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: -1353.44627768 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.9892 1.7405 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3548 -169.6250 -168.0422 0.0546 0.0369 -7.9337

JOB |

Energies

Energy Value Units
SCF Done: -1353.44627768 Eh
Zero-point correction 0.361766 Eh
Thermal correction to Energy 0.386657 Eh
Thermal correction to Enthalpy 0.387602 Eh
Thermal correction to Gibbs Free Energy 0.306121 Eh
Sum of electronic and zero-point Energies -1353.084511 Eh
Sum of electronic and thermal Energies -1353.059620 Eh
Sum of electronic and thermal Enthalpies -1353.058676 Eh
Sum of electronic and thermal Free Energies -1353.140157 Eh

Spin

S^2

S**2 before annihilation = 0.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.9892 1.7405 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3548 -169.6249 -168.0422 0.0546 0.0369 -7.9337

JOB |

Energies

Energy Value Units
SCF Done: -1354.92443753 Eh

Energy Value Units
HF -1354.9244375 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.8192 1.6889 3.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0235 -171.2870 -169.1611 0.0555 0.0380 -8.1528

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