GENERAL INFO

Title: /3 3_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474531
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H10BN6O3
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: -1041.17286652 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5469 -6.9736 0.9391 15.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9163 -139.6078 -133.4669 1.4779 5.4752 0.1267

JOB |

Energies

Energy Value Units
SCF Done: -1041.17286652 Eh
Zero-point correction 0.228120 Eh
Thermal correction to Energy 0.248479 Eh
Thermal correction to Enthalpy 0.249423 Eh
Thermal correction to Gibbs Free Energy 0.176255 Eh
Sum of electronic and zero-point Energies -1040.944747 Eh
Sum of electronic and thermal Energies -1040.924388 Eh
Sum of electronic and thermal Enthalpies -1040.923443 Eh
Sum of electronic and thermal Free Energies -1040.996612 Eh

Spin

S^2

S**2 before annihilation = 0.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5469 -6.9736 0.9391 15.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9163 -139.6078 -133.4669 1.4779 5.4751 0.1267

JOB |

Energies

Energy Value Units
SCF Done: -1042.32472216 Eh

Energy Value Units
HF -1042.3247222 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7658 -7.0629 1.0254 15.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5627 -141.2920 -134.6576 1.7896 5.4934 -0.0575

Report data Creative Commons License
This HTML file Creative Commons License