GENERAL INFO

Title: /66 66_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475418
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H23BN3
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: -621.392714600 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8275 -3.3920 -1.6097 5.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9762 -93.4188 -99.2144 -4.3559 -4.4812 -2.1269

JOB |

Energies

Energy Value Units
SCF Done: -621.392714600 Eh
Zero-point correction 0.333955 Eh
Thermal correction to Energy 0.353257 Eh
Thermal correction to Enthalpy 0.354201 Eh
Thermal correction to Gibbs Free Energy 0.283577 Eh
Sum of electronic and zero-point Energies -621.058760 Eh
Sum of electronic and thermal Energies -621.039458 Eh
Sum of electronic and thermal Enthalpies -621.038514 Eh
Sum of electronic and thermal Free Energies -621.109138 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8275 -3.3920 -1.6097 5.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9763 -93.4188 -99.2144 -4.3559 -4.4812 -2.1269

JOB |

Energies

Energy Value Units
SCF Done: -622.063321388 Eh

Energy Value Units
HF -622.0633214 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7840 -3.2695 -1.5138 5.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4332 -94.3024 -99.9720 -4.5400 -4.5997 -2.1044

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