GENERAL INFO

Title: /127 127_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476760
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN2O2
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: -558.129717319 Eh

Spin

S^2

S**2 before annihilation = 0.7656

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2690 0.4276 -1.2369 4.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4401 -67.3345 -77.7371 -6.8416 5.2494 2.6397

JOB |

Energies

Energy Value Units
SCF Done: -558.129717319 Eh
Zero-point correction 0.190866 Eh
Thermal correction to Energy 0.204361 Eh
Thermal correction to Enthalpy 0.205305 Eh
Thermal correction to Gibbs Free Energy 0.149819 Eh
Sum of electronic and zero-point Energies -557.938851 Eh
Sum of electronic and thermal Energies -557.925357 Eh
Sum of electronic and thermal Enthalpies -557.924413 Eh
Sum of electronic and thermal Free Energies -557.979898 Eh

Spin

S^2

S**2 before annihilation = 0.7656

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2690 0.4276 -1.2369 4.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4401 -67.3345 -77.7371 -6.8416 5.2494 2.6397

JOB |

Energies

Energy Value Units
SCF Done: -558.750164038 Eh

Energy Value Units
HF -558.750164 Eh

Spin

S^2

S**2 before annihilation = 0.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2470 0.5075 -1.0411 4.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4690 -68.0638 -78.2289 -6.7015 5.7260 2.8493

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