GENERAL INFO

Title: /83 83_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475811
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN3O2
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: -655.150648138 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4696 -4.0477 0.0845 6.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4250 -88.9887 -77.0747 8.8128 -0.3122 0.7477

JOB |

Energies

Energy Value Units
SCF Done: -655.150648138 Eh
Zero-point correction 0.282337 Eh
Thermal correction to Energy 0.301027 Eh
Thermal correction to Enthalpy 0.301971 Eh
Thermal correction to Gibbs Free Energy 0.230766 Eh
Sum of electronic and zero-point Energies -654.868311 Eh
Sum of electronic and thermal Energies -654.849621 Eh
Sum of electronic and thermal Enthalpies -654.848677 Eh
Sum of electronic and thermal Free Energies -654.919883 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4696 -4.0477 0.0845 6.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4250 -88.9887 -77.0747 8.8128 -0.3122 0.7477

JOB |

Energies

Energy Value Units
SCF Done: -655.879182021 Eh

Energy Value Units
HF -655.879182 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5883 -4.0984 0.0858 6.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9610 -90.0819 -77.9987 8.7501 -0.3261 0.7596

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