GENERAL INFO

Title: /19 19_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474300
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H12BN4O2
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: -743.664479975 Eh

Spin

S^2

S**2 before annihilation = 0.7671

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8725 -2.9165 -0.8365 8.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4417 -98.4218 -87.7160 6.7790 2.5902 -3.6665

JOB |

Energies

Energy Value Units
SCF Done: -743.664479975 Eh
Zero-point correction 0.219608 Eh
Thermal correction to Energy 0.234456 Eh
Thermal correction to Enthalpy 0.235400 Eh
Thermal correction to Gibbs Free Energy 0.176260 Eh
Sum of electronic and zero-point Energies -743.444872 Eh
Sum of electronic and thermal Energies -743.430024 Eh
Sum of electronic and thermal Enthalpies -743.429080 Eh
Sum of electronic and thermal Free Energies -743.488220 Eh

Spin

S^2

S**2 before annihilation = 0.7671

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8725 -2.9165 -0.8365 8.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4417 -98.4218 -87.7160 6.7790 2.5902 -3.6665

JOB |

Energies

Energy Value Units
SCF Done: -744.483011219 Eh

Energy Value Units
HF -744.4830112 Eh

Spin

S^2

S**2 before annihilation = 0.7671

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9238 -3.0716 -0.8393 8.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8929 -99.2429 -88.4566 7.0447 2.5200 -3.8595

Report data Creative Commons License
This HTML file Creative Commons License