GENERAL INFO

Title: /58 58_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475222
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: -677.212207572 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0259 5.2235 2.0284 5.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1350 -81.0036 -96.3321 2.7880 -4.3372 -1.2011

JOB |

Energies

Energy Value Units
SCF Done: -677.212207572 Eh
Zero-point correction 0.300332 Eh
Thermal correction to Energy 0.319113 Eh
Thermal correction to Enthalpy 0.320057 Eh
Thermal correction to Gibbs Free Energy 0.250695 Eh
Sum of electronic and zero-point Energies -676.911876 Eh
Sum of electronic and thermal Energies -676.893095 Eh
Sum of electronic and thermal Enthalpies -676.892151 Eh
Sum of electronic and thermal Free Energies -676.961513 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0259 5.2235 2.0284 5.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1350 -81.0036 -96.3321 2.7880 -4.3372 -1.2011

JOB |

Energies

Energy Value Units
SCF Done: -677.956796694 Eh

Energy Value Units
HF -677.9567967 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 5.3381 1.9809 5.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2745 -81.8962 -97.5089 3.1567 -4.7531 -1.1909

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