GENERAL INFO

Title: /49 49_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475002
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BN2O3
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: -866.500550284 Eh

Spin

S^2

S**2 before annihilation = 0.7919

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2136 0.4620 0.8198 3.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3207 -108.5212 -109.2383 4.6365 -0.1936 -7.6007

JOB |

Energies

Energy Value Units
SCF Done: -866.500550284 Eh
Zero-point correction 0.325482 Eh
Thermal correction to Energy 0.345154 Eh
Thermal correction to Enthalpy 0.346099 Eh
Thermal correction to Gibbs Free Energy 0.274766 Eh
Sum of electronic and zero-point Energies -866.175068 Eh
Sum of electronic and thermal Energies -866.155396 Eh
Sum of electronic and thermal Enthalpies -866.154452 Eh
Sum of electronic and thermal Free Energies -866.225785 Eh

Spin

S^2

S**2 before annihilation = 0.7919

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2136 0.4620 0.8198 3.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3207 -108.5212 -109.2383 4.6364 -0.1936 -7.6007

JOB |

Energies

Energy Value Units
SCF Done: -867.451680714 Eh

Energy Value Units
HF -867.4516807 Eh

Spin

S^2

S**2 before annihilation = 0.7906

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2882 0.3242 0.8864 3.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3565 -109.5737 -109.9629 3.7319 -0.1699 -7.5986

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