GENERAL INFO

Title: /50 50_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475036
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H23B2N4O
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: -852.356280282 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4264 1.1256 1.9627 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2557 -112.8620 -124.6965 -6.4850 -1.0140 -1.6515

JOB |

Energies

Energy Value Units
SCF Done: -852.356280282 Eh
Zero-point correction 0.362906 Eh
Thermal correction to Energy 0.384214 Eh
Thermal correction to Enthalpy 0.385158 Eh
Thermal correction to Gibbs Free Energy 0.312291 Eh
Sum of electronic and zero-point Energies -851.993374 Eh
Sum of electronic and thermal Energies -851.972066 Eh
Sum of electronic and thermal Enthalpies -851.971122 Eh
Sum of electronic and thermal Free Energies -852.043989 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4264 1.1256 1.9627 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2556 -112.8620 -124.6964 -6.4851 -1.0140 -1.6515

JOB |

Energies

Energy Value Units
SCF Done: -853.271094575 Eh

Energy Value Units
HF -853.2710946 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5583 1.1153 2.0507 2.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6775 -113.4369 -125.6210 -6.6888 -1.4415 -1.7765

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