GENERAL INFO

Title: /10 10_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474081
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: -677.922610699 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5398 -2.7701 -2.6767 5.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4861 -97.3847 -95.3353 0.6090 2.3663 -3.1011

JOB |

Energies

Energy Value Units
SCF Done: -677.922610699 Eh
Zero-point correction 0.240316 Eh
Thermal correction to Energy 0.254799 Eh
Thermal correction to Enthalpy 0.255743 Eh
Thermal correction to Gibbs Free Energy 0.198214 Eh
Sum of electronic and zero-point Energies -677.682295 Eh
Sum of electronic and thermal Energies -677.667812 Eh
Sum of electronic and thermal Enthalpies -677.666868 Eh
Sum of electronic and thermal Free Energies -677.724396 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5398 -2.7701 -2.6767 5.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4861 -97.3847 -95.3353 0.6090 2.3662 -3.1011

JOB |

Energies

Energy Value Units
SCF Done: -678.656854098 Eh

Energy Value Units
HF -678.6568541 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5502 -2.7581 -2.6379 5.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0814 -97.7744 -96.0399 0.2237 1.9931 -3.3055

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