GENERAL INFO

Title: /15 15_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474213
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13B2N4O
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: -655.893595673 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7450 6.3576 0.9578 6.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7532 -74.6202 -89.0118 -11.2773 -1.1806 -1.2014

JOB |

Energies

Energy Value Units
SCF Done: -655.893595673 Eh
Zero-point correction 0.221363 Eh
Thermal correction to Energy 0.237172 Eh
Thermal correction to Enthalpy 0.238116 Eh
Thermal correction to Gibbs Free Energy 0.174665 Eh
Sum of electronic and zero-point Energies -655.672233 Eh
Sum of electronic and thermal Energies -655.656424 Eh
Sum of electronic and thermal Enthalpies -655.655480 Eh
Sum of electronic and thermal Free Energies -655.718931 Eh

Spin

S^2

S**2 before annihilation = 0.7591

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7450 6.3576 0.9578 6.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7532 -74.6202 -89.0118 -11.2773 -1.1806 -1.2014

JOB |

Energies

Energy Value Units
SCF Done: -656.611615713 Eh

Energy Value Units
HF -656.6116157 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9123 6.3298 0.9372 6.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8184 -74.9924 -89.8925 -10.7626 -1.1377 -1.1165

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