GENERAL INFO

Title: /71 71_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475544
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H15BN3
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: -426.252398829 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4907 0.3425 -0.8692 7.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0482 -52.0912 -70.0815 -0.1918 -6.5389 0.5686

JOB |

Energies

Energy Value Units
SCF Done: -426.252398829 Eh
Zero-point correction 0.212860 Eh
Thermal correction to Energy 0.226547 Eh
Thermal correction to Enthalpy 0.227491 Eh
Thermal correction to Gibbs Free Energy 0.167144 Eh
Sum of electronic and zero-point Energies -426.039539 Eh
Sum of electronic and thermal Energies -426.025852 Eh
Sum of electronic and thermal Enthalpies -426.024908 Eh
Sum of electronic and thermal Free Energies -426.085255 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4907 0.3425 -0.8692 7.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0482 -52.0912 -70.0815 -0.1918 -6.5389 0.5686

JOB |

Energies

Energy Value Units
SCF Done: -426.720725483 Eh

Energy Value Units
HF -426.7207255 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3936 0.3468 -0.7879 7.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9422 -52.6277 -70.9702 -0.1911 -6.8313 0.5666

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