GENERAL INFO

Title: /15 15_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474212
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: -655.873877789 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3668 2.9301 1.9801 5.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7298 -93.4064 -85.8802 0.3407 0.9585 -3.8335

JOB |

Energies

Energy Value Units
SCF Done: -655.873877788 Eh
Zero-point correction 0.223106 Eh
Thermal correction to Energy 0.237206 Eh
Thermal correction to Enthalpy 0.238151 Eh
Thermal correction to Gibbs Free Energy 0.181075 Eh
Sum of electronic and zero-point Energies -655.650771 Eh
Sum of electronic and thermal Energies -655.636671 Eh
Sum of electronic and thermal Enthalpies -655.635727 Eh
Sum of electronic and thermal Free Energies -655.692803 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3668 2.9301 1.9801 5.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7298 -93.4064 -85.8802 0.3407 0.9585 -3.8335

JOB |

Energies

Energy Value Units
SCF Done: -656.589575251 Eh

Energy Value Units
HF -656.5895753 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2261 2.9369 1.9460 5.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7491 -94.0283 -86.6980 -0.1457 0.7079 -3.7993

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