GENERAL INFO

Title: /124 124_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476713
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: -451.936941382 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3564 -2.6647 -1.0157 2.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8516 -73.5698 -72.1992 7.0440 2.2280 -2.7080

JOB |

Energies

Energy Value Units
SCF Done: -451.936941382 Eh
Zero-point correction 0.302120 Eh
Thermal correction to Energy 0.317300 Eh
Thermal correction to Enthalpy 0.318244 Eh
Thermal correction to Gibbs Free Energy 0.258308 Eh
Sum of electronic and zero-point Energies -451.634821 Eh
Sum of electronic and thermal Energies -451.619642 Eh
Sum of electronic and thermal Enthalpies -451.618697 Eh
Sum of electronic and thermal Free Energies -451.678634 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3564 -2.6647 -1.0157 2.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8516 -73.5698 -72.1992 7.0440 2.2280 -2.7080

JOB |

Energies

Energy Value Units
SCF Done: -452.428571284 Eh

Energy Value Units
HF -452.4285713 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4506 -2.5021 -0.9514 2.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9220 -74.2041 -72.8197 7.0943 2.2611 -2.6173

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