GENERAL INFO

Title: /58 58_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475221
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H20BN2O2
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: -677.263527632 Eh

Spin

S^2

S**2 before annihilation = 0.7830

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1161 -2.0718 0.0245 3.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1775 -93.8770 -87.1086 7.8080 -0.8690 1.9079

JOB |

Energies

Energy Value Units
SCF Done: -677.263527632 Eh
Zero-point correction 0.302701 Eh
Thermal correction to Energy 0.321506 Eh
Thermal correction to Enthalpy 0.322450 Eh
Thermal correction to Gibbs Free Energy 0.252422 Eh
Sum of electronic and zero-point Energies -676.960826 Eh
Sum of electronic and thermal Energies -676.942021 Eh
Sum of electronic and thermal Enthalpies -676.941077 Eh
Sum of electronic and thermal Free Energies -677.011106 Eh

Spin

S^2

S**2 before annihilation = 0.7830

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1161 -2.0718 0.0245 3.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1775 -93.8770 -87.1086 7.8080 -0.8690 1.9079

JOB |

Energies

Energy Value Units
SCF Done: -678.008010362 Eh

Energy Value Units
HF -678.0080104 Eh

Spin

S^2

S**2 before annihilation = 0.7818

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8322 -1.9289 0.0184 3.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4710 -94.9383 -87.7266 7.4687 -0.8167 1.8107

Report data Creative Commons License
This HTML file Creative Commons License