GENERAL INFO

Title: /60 60_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475278
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: -797.017545334 Eh

Spin

S^2

S**2 before annihilation = 0.7634

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9171 2.7042 -0.4069 5.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0474 -117.1391 -123.8260 -4.8963 -2.1986 -1.1925

JOB |

Energies

Energy Value Units
SCF Done: -797.017545334 Eh
Zero-point correction 0.404565 Eh
Thermal correction to Energy 0.425770 Eh
Thermal correction to Enthalpy 0.426714 Eh
Thermal correction to Gibbs Free Energy 0.354642 Eh
Sum of electronic and zero-point Energies -796.612980 Eh
Sum of electronic and thermal Energies -796.591776 Eh
Sum of electronic and thermal Enthalpies -796.590831 Eh
Sum of electronic and thermal Free Energies -796.662903 Eh

Spin

S^2

S**2 before annihilation = 0.7634

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9171 2.7042 -0.4069 5.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0474 -117.1391 -123.8260 -4.8963 -2.1986 -1.1925

JOB |

Energies

Energy Value Units
SCF Done: -797.861430445 Eh

Energy Value Units
HF -797.8614304 Eh

Spin

S^2

S**2 before annihilation = 0.7638

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8429 2.6167 -0.4366 5.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0890 -118.0899 -124.4535 -4.7682 -2.1714 -1.3573

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