GENERAL INFO

Title: /8 8_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475707
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H13BN5O2
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: -1027.34278248 Eh

Spin

S^2

S**2 before annihilation = 0.7724

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2840 1.8136 0.9085 13.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1645 -132.8552 -135.4273 6.7879 1.4890 -0.1762

JOB |

Energies

Energy Value Units
SCF Done: -1027.34278248 Eh
Zero-point correction 0.269062 Eh
Thermal correction to Energy 0.289919 Eh
Thermal correction to Enthalpy 0.290863 Eh
Thermal correction to Gibbs Free Energy 0.217669 Eh
Sum of electronic and zero-point Energies -1027.073721 Eh
Sum of electronic and thermal Energies -1027.052864 Eh
Sum of electronic and thermal Enthalpies -1027.051920 Eh
Sum of electronic and thermal Free Energies -1027.125114 Eh

Spin

S^2

S**2 before annihilation = 0.7724

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2840 1.8136 0.9085 13.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1645 -132.8552 -135.4273 6.7879 1.4890 -0.1762

JOB |

Energies

Energy Value Units
SCF Done: -1028.46710837 Eh

Energy Value Units
HF -1028.4671084 Eh

Spin

S^2

S**2 before annihilation = 0.7716

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5886 1.7729 0.9391 13.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8346 -133.9159 -136.4091 6.6732 1.6008 -0.1274

Report data Creative Commons License
This HTML file Creative Commons License