GENERAL INFO

Title: /43 43_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474856
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H22BN2
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: -604.259015137 Eh

Spin

S^2

S**2 before annihilation = 0.7871

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2390 -0.8059 0.1313 0.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7821 -100.5596 -89.4912 -2.6813 0.7091 2.6268

JOB |

Energies

Energy Value Units
SCF Done: -604.259015137 Eh
Zero-point correction 0.328089 Eh
Thermal correction to Energy 0.345307 Eh
Thermal correction to Enthalpy 0.346252 Eh
Thermal correction to Gibbs Free Energy 0.281033 Eh
Sum of electronic and zero-point Energies -603.930926 Eh
Sum of electronic and thermal Energies -603.913708 Eh
Sum of electronic and thermal Enthalpies -603.912764 Eh
Sum of electronic and thermal Free Energies -603.977982 Eh

Spin

S^2

S**2 before annihilation = 0.7871

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2390 -0.8059 0.1313 0.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7821 -100.5596 -89.4912 -2.6813 0.7091 2.6268

JOB |

Energies

Energy Value Units
SCF Done: -604.906737061 Eh

Energy Value Units
HF -604.9067371 Eh

Spin

S^2

S**2 before annihilation = 0.7854

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1015 -0.7575 0.1338 0.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9269 -101.1890 -90.2209 -2.5676 0.7031 2.6228

Report data Creative Commons License
This HTML file Creative Commons License