GENERAL INFO

Title: /83 83_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475802
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BN2O3
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: -673.807034077 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6135 -0.8248 1.5513 1.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7194 -87.6997 -78.6654 -3.3035 3.8656 3.0498

JOB |

Energies

Energy Value Units
SCF Done: -673.807034077 Eh
Zero-point correction 0.250479 Eh
Thermal correction to Energy 0.268084 Eh
Thermal correction to Enthalpy 0.269029 Eh
Thermal correction to Gibbs Free Energy 0.202893 Eh
Sum of electronic and zero-point Energies -673.556555 Eh
Sum of electronic and thermal Energies -673.538950 Eh
Sum of electronic and thermal Enthalpies -673.538006 Eh
Sum of electronic and thermal Free Energies -673.604141 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6135 -0.8248 1.5513 1.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7194 -87.6997 -78.6654 -3.3035 3.8656 3.0498

JOB |

Energies

Energy Value Units
SCF Done: -674.560687059 Eh

Energy Value Units
HF -674.5606871 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7413 -0.7208 1.4228 1.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2550 -88.9372 -79.4902 -3.1628 3.8062 3.2985

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