GENERAL INFO

Title: /18 18_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474273
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H16BN4O3
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: -1163.88949376 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1573 -0.7435 -1.1533 6.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2593 -131.9368 -151.7926 -3.6526 -8.9787 -4.7177

JOB |

Energies

Energy Value Units
SCF Done: -1163.88949376 Eh
Zero-point correction 0.325749 Eh
Thermal correction to Energy 0.348131 Eh
Thermal correction to Enthalpy 0.349075 Eh
Thermal correction to Gibbs Free Energy 0.271925 Eh
Sum of electronic and zero-point Energies -1163.563745 Eh
Sum of electronic and thermal Energies -1163.541363 Eh
Sum of electronic and thermal Enthalpies -1163.540418 Eh
Sum of electronic and thermal Free Energies -1163.617569 Eh

Spin

S^2

S**2 before annihilation = 0.7797

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1573 -0.7435 -1.1533 6.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2593 -131.9368 -151.7926 -3.6525 -8.9787 -4.7177

JOB |

Energies

Energy Value Units
SCF Done: -1165.15132097 Eh

Energy Value Units
HF -1165.151321 Eh

Spin

S^2

S**2 before annihilation = 0.7784

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0750 -0.8445 -1.2745 6.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8726 -131.6477 -153.1504 -3.9466 -9.2436 -5.0389

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