GENERAL INFO

Title: /125 125_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476731
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H24BN2
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: -529.268886643 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9698 -1.2670 3.1657 4.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3792 -83.1093 -88.2801 2.4925 -4.7311 1.8575

JOB |

Energies

Energy Value Units
SCF Done: -529.268886643 Eh
Zero-point correction 0.341092 Eh
Thermal correction to Energy 0.356956 Eh
Thermal correction to Enthalpy 0.357901 Eh
Thermal correction to Gibbs Free Energy 0.295939 Eh
Sum of electronic and zero-point Energies -528.927795 Eh
Sum of electronic and thermal Energies -528.911930 Eh
Sum of electronic and thermal Enthalpies -528.910986 Eh
Sum of electronic and thermal Free Energies -528.972947 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9698 -1.2670 3.1657 4.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3793 -83.1093 -88.2801 2.4925 -4.7311 1.8575

JOB |

Energies

Energy Value Units
SCF Done: -529.840183665 Eh

Energy Value Units
HF -529.8401837 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8861 -1.2255 3.1255 4.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9426 -83.5822 -88.9789 2.4823 -4.7716 1.7600

Report data Creative Commons License
This HTML file Creative Commons License