GENERAL INFO

Title: /124 124_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476712
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H22BN2
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: -451.919265318 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9477 -1.9524 -2.3326 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4642 -70.5382 -75.9912 -3.9882 -2.7709 -0.7964

JOB |

Energies

Energy Value Units
SCF Done: -451.919265318 Eh
Zero-point correction 0.303603 Eh
Thermal correction to Energy 0.318718 Eh
Thermal correction to Enthalpy 0.319662 Eh
Thermal correction to Gibbs Free Energy 0.259553 Eh
Sum of electronic and zero-point Energies -451.615663 Eh
Sum of electronic and thermal Energies -451.600547 Eh
Sum of electronic and thermal Enthalpies -451.599603 Eh
Sum of electronic and thermal Free Energies -451.659712 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9477 -1.9524 -2.3326 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4643 -70.5382 -75.9912 -3.9882 -2.7709 -0.7964

JOB |

Energies

Energy Value Units
SCF Done: -452.411694980 Eh

Energy Value Units
HF -452.411695 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8278 -1.8279 -2.2748 4.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1835 -71.2607 -76.6085 -3.7783 -2.7877 -0.7204

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