GENERAL INFO

Title: /10 10_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474082
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14B2N3O
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: -677.934686765 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8899 -0.2507 0.9490 6.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9872 -89.9278 -93.8006 11.3142 4.3040 -4.0524

JOB |

Energies

Energy Value Units
SCF Done: -677.934686765 Eh
Zero-point correction 0.238363 Eh
Thermal correction to Energy 0.254814 Eh
Thermal correction to Enthalpy 0.255759 Eh
Thermal correction to Gibbs Free Energy 0.190088 Eh
Sum of electronic and zero-point Energies -677.696324 Eh
Sum of electronic and thermal Energies -677.679872 Eh
Sum of electronic and thermal Enthalpies -677.678928 Eh
Sum of electronic and thermal Free Energies -677.744599 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8899 -0.2507 0.9490 6.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9872 -89.9278 -93.8006 11.3142 4.3040 -4.0524

JOB |

Energies

Energy Value Units
SCF Done: -678.671727179 Eh

Energy Value Units
HF -678.6717272 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9919 -0.2010 0.9517 7.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7733 -90.9361 -94.6681 11.2009 4.2845 -4.4733

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