GENERAL INFO

Title: /75 75_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475633
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H26BN2
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: -796.992978389 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8567 2.8447 -1.2077 4.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0642 -117.9353 -122.9438 4.6268 2.5554 -0.6622

JOB |

Energies

Energy Value Units
SCF Done: -796.992978389 Eh
Zero-point correction 0.403718 Eh
Thermal correction to Energy 0.424117 Eh
Thermal correction to Enthalpy 0.425062 Eh
Thermal correction to Gibbs Free Energy 0.354481 Eh
Sum of electronic and zero-point Energies -796.589261 Eh
Sum of electronic and thermal Energies -796.568861 Eh
Sum of electronic and thermal Enthalpies -796.567917 Eh
Sum of electronic and thermal Free Energies -796.638497 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8567 2.8447 -1.2077 4.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0642 -117.9353 -122.9438 4.6268 2.5554 -0.6622

JOB |

Energies

Energy Value Units
SCF Done: -797.838283253 Eh

Energy Value Units
HF -797.8382833 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7785 2.7686 -1.1709 4.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0689 -118.9874 -123.5479 4.6784 2.4713 -0.7102

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