GENERAL INFO

Title: /84 84_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475867
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H22BN4O
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: -712.630370409 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5337 3.5798 1.4314 4.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8317 -87.6965 -104.0626 4.1675 3.8627 -0.3541

JOB |

Energies

Energy Value Units
SCF Done: -712.630370409 Eh
Zero-point correction 0.333068 Eh
Thermal correction to Energy 0.351264 Eh
Thermal correction to Enthalpy 0.352208 Eh
Thermal correction to Gibbs Free Energy 0.288077 Eh
Sum of electronic and zero-point Energies -712.297302 Eh
Sum of electronic and thermal Energies -712.279106 Eh
Sum of electronic and thermal Enthalpies -712.278162 Eh
Sum of electronic and thermal Free Energies -712.342293 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5337 3.5798 1.4314 4.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8316 -87.6965 -104.0626 4.1675 3.8627 -0.3541

JOB |

Energies

Energy Value Units
SCF Done: -713.403665297 Eh

Energy Value Units
HF -713.4036653 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5722 3.5508 1.3451 4.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6539 -88.8323 -105.3043 4.1889 3.9353 -0.3209

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