GENERAL INFO

Title: /82 82_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475789
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BN3O2
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: -653.995890785 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8824 0.3313 0.1047 0.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9099 -94.8561 -79.1718 -2.1015 0.2503 1.2196

JOB |

Energies

Energy Value Units
SCF Done: -653.995890785 Eh
Zero-point correction 0.265307 Eh
Thermal correction to Energy 0.281912 Eh
Thermal correction to Enthalpy 0.282856 Eh
Thermal correction to Gibbs Free Energy 0.218570 Eh
Sum of electronic and zero-point Energies -653.730584 Eh
Sum of electronic and thermal Energies -653.713979 Eh
Sum of electronic and thermal Enthalpies -653.713035 Eh
Sum of electronic and thermal Free Energies -653.777321 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8824 0.3313 0.1047 0.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9099 -94.8561 -79.1718 -2.1015 0.2503 1.2196

JOB |

Energies

Energy Value Units
SCF Done: -654.719273422 Eh

Energy Value Units
HF -654.7192734 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9385 0.3232 0.0944 0.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1916 -95.5059 -79.6757 -1.8986 0.2284 1.2512

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