GENERAL INFO

Title: /66 66_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475399
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H22BN2O4
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: -942.843757695 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3136 -2.2806 -1.3733 4.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7230 -105.2839 -119.2819 -5.7808 -13.8161 2.4672

JOB |

Energies

Energy Value Units
SCF Done: -942.843757695 Eh
Zero-point correction 0.349594 Eh
Thermal correction to Energy 0.372343 Eh
Thermal correction to Enthalpy 0.373287 Eh
Thermal correction to Gibbs Free Energy 0.296384 Eh
Sum of electronic and zero-point Energies -942.494164 Eh
Sum of electronic and thermal Energies -942.471415 Eh
Sum of electronic and thermal Enthalpies -942.470471 Eh
Sum of electronic and thermal Free Energies -942.547374 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3136 -2.2806 -1.3733 4.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7230 -105.2839 -119.2819 -5.7808 -13.8161 2.4672

JOB |

Energies

Energy Value Units
SCF Done: -943.885592672 Eh

Energy Value Units
HF -943.8855927 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2279 -2.1593 -1.2804 4.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3528 -106.3427 -120.4038 -6.2093 -13.6937 2.7021

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