GENERAL INFO

Title: /42 42_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474837
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BNO2
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: -658.770288795 Eh

Spin

S^2

S**2 before annihilation = 0.7862

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3908 0.0200 1.2255 1.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0831 -89.5132 -90.1196 -5.1589 -2.9180 -2.7935

JOB |

Energies

Energy Value Units
SCF Done: -658.770288795 Eh
Zero-point correction 0.265457 Eh
Thermal correction to Energy 0.283354 Eh
Thermal correction to Enthalpy 0.284298 Eh
Thermal correction to Gibbs Free Energy 0.215718 Eh
Sum of electronic and zero-point Energies -658.504831 Eh
Sum of electronic and thermal Energies -658.486935 Eh
Sum of electronic and thermal Enthalpies -658.485991 Eh
Sum of electronic and thermal Free Energies -658.554571 Eh

Spin

S^2

S**2 before annihilation = 0.7862

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3908 0.0200 1.2255 1.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0831 -89.5133 -90.1196 -5.1589 -2.9180 -2.7935

JOB |

Energies

Energy Value Units
SCF Done: -659.493974333 Eh

Energy Value Units
HF -659.4939743 Eh

Spin

S^2

S**2 before annihilation = 0.7848

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2657 -0.0271 1.3352 1.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7473 -90.4504 -90.9963 -5.3848 -3.2032 -3.0007

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