GENERAL INFO

Title: /65 65_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475386
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H28BN2O
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: -759.087388893 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0943 -0.4191 -2.3334 5.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2435 -110.9464 -110.6912 2.2747 2.7952 -7.2020

JOB |

Energies

Energy Value Units
SCF Done: -759.087388893 Eh
Zero-point correction 0.408499 Eh
Thermal correction to Energy 0.430862 Eh
Thermal correction to Enthalpy 0.431806 Eh
Thermal correction to Gibbs Free Energy 0.355636 Eh
Sum of electronic and zero-point Energies -758.678890 Eh
Sum of electronic and thermal Energies -758.656527 Eh
Sum of electronic and thermal Enthalpies -758.655583 Eh
Sum of electronic and thermal Free Energies -758.731753 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0943 -0.4191 -2.3333 5.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2435 -110.9464 -110.6912 2.2747 2.7952 -7.2020

JOB |

Energies

Energy Value Units
SCF Done: -759.911238108 Eh

Energy Value Units
HF -759.9112381 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7855 -0.4459 -2.3004 5.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1055 -112.1417 -112.1616 2.4373 3.0122 -7.2770

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