GENERAL INFO

Title: /39 39_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474764
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H18BN2
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: -487.617108288 Eh

Spin

S^2

S**2 before annihilation = 0.7925

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2272 -0.4354 -0.9016 1.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0017 -72.1770 -76.0265 -1.0428 -3.9826 -3.9114

JOB |

Energies

Energy Value Units
SCF Done: -487.617108288 Eh
Zero-point correction 0.261868 Eh
Thermal correction to Energy 0.276366 Eh
Thermal correction to Enthalpy 0.277310 Eh
Thermal correction to Gibbs Free Energy 0.219037 Eh
Sum of electronic and zero-point Energies -487.355241 Eh
Sum of electronic and thermal Energies -487.340742 Eh
Sum of electronic and thermal Enthalpies -487.339798 Eh
Sum of electronic and thermal Free Energies -487.398071 Eh

Spin

S^2

S**2 before annihilation = 0.7925

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2272 -0.4354 -0.9016 1.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0016 -72.1769 -76.0265 -1.0428 -3.9827 -3.9114

JOB |

Energies

Energy Value Units
SCF Done: -488.144199058 Eh

Energy Value Units
HF -488.1441991 Eh

Spin

S^2

S**2 before annihilation = 0.7910

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1916 -0.3862 -0.8728 1.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5197 -72.6337 -76.3316 -1.0300 -4.0695 -3.7691

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