GENERAL INFO

Title: /89 89_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475937
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BN
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: -318.081090517 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2144 0.0138 2.1737 5.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8636 -51.5448 -54.7982 -0.0489 -6.9903 0.0270

JOB |

Energies

Energy Value Units
SCF Done: -318.081090517 Eh
Zero-point correction 0.230945 Eh
Thermal correction to Energy 0.241075 Eh
Thermal correction to Enthalpy 0.242019 Eh
Thermal correction to Gibbs Free Energy 0.197094 Eh
Sum of electronic and zero-point Energies -317.850145 Eh
Sum of electronic and thermal Energies -317.840015 Eh
Sum of electronic and thermal Enthalpies -317.839071 Eh
Sum of electronic and thermal Free Energies -317.883996 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2144 0.0138 2.1737 5.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8636 -51.5448 -54.7982 -0.0489 -6.9903 0.0270

JOB |

Energies

Energy Value Units
SCF Done: -318.426816967 Eh

Energy Value Units
HF -318.426817 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0620 0.0115 2.1595 5.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0126 -52.0727 -55.4743 -0.0437 -6.9411 0.0354

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