GENERAL INFO

Title: /105 105_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476280
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BN2O2
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: -830.566971834 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9914 3.1795 2.0337 4.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4418 -97.1878 -113.5860 0.2797 -3.4210 0.3077

JOB |

Energies

Energy Value Units
SCF Done: -830.566971834 Eh
Zero-point correction 0.346948 Eh
Thermal correction to Energy 0.368444 Eh
Thermal correction to Enthalpy 0.369388 Eh
Thermal correction to Gibbs Free Energy 0.293977 Eh
Sum of electronic and zero-point Energies -830.220024 Eh
Sum of electronic and thermal Energies -830.198528 Eh
Sum of electronic and thermal Enthalpies -830.197584 Eh
Sum of electronic and thermal Free Energies -830.272995 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9914 3.1795 2.0337 4.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4418 -97.1878 -113.5860 0.2797 -3.4210 0.3077

JOB |

Energies

Energy Value Units
SCF Done: -831.471139326 Eh

Energy Value Units
HF -831.4711393 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1276 3.2576 1.9283 4.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9470 -98.2754 -114.5285 -0.0074 -3.4519 0.6674

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