GENERAL INFO

Title: /79 79_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475687
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H23BN3O2
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: -847.947139227 Eh

Spin

S^2

S**2 before annihilation = 0.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7519 -0.6940 0.5666 1.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1045 -112.6034 -109.3712 -6.7854 5.2406 -0.1134

JOB |

Energies

Energy Value Units
SCF Done: -847.947139228 Eh
Zero-point correction 0.359985 Eh
Thermal correction to Energy 0.382112 Eh
Thermal correction to Enthalpy 0.383057 Eh
Thermal correction to Gibbs Free Energy 0.308171 Eh
Sum of electronic and zero-point Energies -847.587154 Eh
Sum of electronic and thermal Energies -847.565027 Eh
Sum of electronic and thermal Enthalpies -847.564083 Eh
Sum of electronic and thermal Free Energies -847.638969 Eh

Spin

S^2

S**2 before annihilation = 0.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7519 -0.6940 0.5666 1.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1045 -112.6034 -109.3712 -6.7854 5.2406 -0.1134

JOB |

Energies

Energy Value Units
SCF Done: -848.874072858 Eh

Energy Value Units
HF -848.8740729 Eh

Spin

S^2

S**2 before annihilation = 0.7778

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5294 -0.7555 0.5553 1.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0014 -113.4305 -110.4834 -6.5417 5.1755 0.0477

Report data Creative Commons License
This HTML file Creative Commons License