GENERAL INFO

Title: /88 88_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475911
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H13BN3
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: -387.044315971 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1249 3.6193 3.0402 4.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6118 -57.2680 -58.3877 -0.6029 2.1276 -5.1413

JOB |

Energies

Energy Value Units
SCF Done: -387.044315971 Eh
Zero-point correction 0.197867 Eh
Thermal correction to Energy 0.206347 Eh
Thermal correction to Enthalpy 0.207292 Eh
Thermal correction to Gibbs Free Energy 0.164860 Eh
Sum of electronic and zero-point Energies -386.846448 Eh
Sum of electronic and thermal Energies -386.837968 Eh
Sum of electronic and thermal Enthalpies -386.837024 Eh
Sum of electronic and thermal Free Energies -386.879455 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1249 3.6193 3.0402 4.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6118 -57.2680 -58.3877 -0.6029 2.1276 -5.1413

JOB |

Energies

Energy Value Units
SCF Done: -387.464681654 Eh

Energy Value Units
HF -387.4646817 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0988 3.6815 3.0839 4.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1025 -58.0650 -58.9949 -0.6474 2.0646 -5.1628

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