GENERAL INFO

Title: /136 136_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476950
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C8H18BN2O
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: -524.654982617 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1005 -0.1974 -2.1285 6.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6972 -68.1923 -81.2545 1.1602 3.5719 -0.5213

JOB |

Energies

Energy Value Units
SCF Done: -524.654982617 Eh
Zero-point correction 0.261424 Eh
Thermal correction to Energy 0.276458 Eh
Thermal correction to Enthalpy 0.277402 Eh
Thermal correction to Gibbs Free Energy 0.216809 Eh
Sum of electronic and zero-point Energies -524.393558 Eh
Sum of electronic and thermal Energies -524.378524 Eh
Sum of electronic and thermal Enthalpies -524.377580 Eh
Sum of electronic and thermal Free Energies -524.438174 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1005 -0.1974 -2.1285 6.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6972 -68.1923 -81.2545 1.1602 3.5719 -0.5213

JOB |

Energies

Energy Value Units
SCF Done: -525.227921708 Eh

Energy Value Units
HF -525.2279217 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1279 -0.1692 -2.1380 6.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3350 -68.9300 -81.7931 1.1753 3.1683 -0.4414

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