GENERAL INFO

Title: /84 84_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475868
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: -712.636426347 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4178 0.4081 -0.3913 0.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5777 -87.8484 -100.9300 2.1906 2.0910 -2.6207

JOB |

Energies

Energy Value Units
SCF Done: -712.636426347 Eh
Zero-point correction 0.330427 Eh
Thermal correction to Energy 0.351264 Eh
Thermal correction to Enthalpy 0.352208 Eh
Thermal correction to Gibbs Free Energy 0.278994 Eh
Sum of electronic and zero-point Energies -712.305999 Eh
Sum of electronic and thermal Energies -712.285163 Eh
Sum of electronic and thermal Enthalpies -712.284218 Eh
Sum of electronic and thermal Free Energies -712.357432 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4178 0.4081 -0.3913 0.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5777 -87.8484 -100.9300 2.1906 2.0910 -2.6207

JOB |

Energies

Energy Value Units
SCF Done: -713.416949390 Eh

Energy Value Units
HF -713.4169494 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4007 0.4264 -0.3000 0.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6995 -89.2277 -102.3412 2.0710 2.3012 -2.7333

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