GENERAL INFO

Title: /77 77_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475655
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H26B3N6
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: -989.416327700 Eh

Spin

S^2

S**2 before annihilation = 0.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9372 -1.3469 1.2077 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1313 -133.0036 -146.5031 -5.2081 -0.8477 3.1773

JOB |

Energies

Energy Value Units
SCF Done: -989.416327700 Eh
Zero-point correction 0.417815 Eh
Thermal correction to Energy 0.441716 Eh
Thermal correction to Enthalpy 0.442660 Eh
Thermal correction to Gibbs Free Energy 0.365534 Eh
Sum of electronic and zero-point Energies -988.998513 Eh
Sum of electronic and thermal Energies -988.974612 Eh
Sum of electronic and thermal Enthalpies -988.973668 Eh
Sum of electronic and thermal Free Energies -989.050794 Eh

Spin

S^2

S**2 before annihilation = 0.7686

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9372 -1.3469 1.2076 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1313 -133.0035 -146.5031 -5.2081 -0.8477 3.1773

JOB |

Energies

Energy Value Units
SCF Done: -990.465505299 Eh

Energy Value Units
HF -990.4655053 Eh

Spin

S^2

S**2 before annihilation = 0.7688

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8691 -1.2909 1.1416 2.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9605 -133.6499 -147.2902 -5.2651 -0.9021 3.1741

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