GENERAL INFO

Title: /59 59_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475243
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN3
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: -504.803900250 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2878 -3.9675 -3.8703 6.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8117 -70.3425 -80.8050 9.8688 8.0359 -4.9569

JOB |

Energies

Energy Value Units
SCF Done: -504.803900251 Eh
Zero-point correction 0.269108 Eh
Thermal correction to Energy 0.285618 Eh
Thermal correction to Enthalpy 0.286562 Eh
Thermal correction to Gibbs Free Energy 0.222912 Eh
Sum of electronic and zero-point Energies -504.534792 Eh
Sum of electronic and thermal Energies -504.518283 Eh
Sum of electronic and thermal Enthalpies -504.517338 Eh
Sum of electronic and thermal Free Energies -504.580988 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2878 -3.9675 -3.8703 6.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8117 -70.3425 -80.8051 9.8688 8.0359 -4.9569

JOB |

Energies

Energy Value Units
SCF Done: -505.351452383 Eh

Energy Value Units
HF -505.3514524 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2129 -3.9250 -3.7620 6.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4715 -71.1820 -81.5068 9.5923 7.8630 -4.8261

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