GENERAL INFO

Title: /39 39_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474748
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BNO4
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: -809.066785157 Eh

Spin

S^2

S**2 before annihilation = 0.7930

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1853 -2.7722 1.4937 3.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4979 -101.1370 -98.9774 8.5919 6.8496 -2.2794

JOB |

Energies

Energy Value Units
SCF Done: -809.066785157 Eh
Zero-point correction 0.276065 Eh
Thermal correction to Energy 0.295140 Eh
Thermal correction to Enthalpy 0.296084 Eh
Thermal correction to Gibbs Free Energy 0.225412 Eh
Sum of electronic and zero-point Energies -808.790720 Eh
Sum of electronic and thermal Energies -808.771645 Eh
Sum of electronic and thermal Enthalpies -808.770701 Eh
Sum of electronic and thermal Free Energies -808.841373 Eh

Spin

S^2

S**2 before annihilation = 0.7930

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1853 -2.7722 1.4937 3.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4980 -101.1371 -98.9774 8.5920 6.8496 -2.2794

JOB |

Energies

Energy Value Units
SCF Done: -809.966780881 Eh

Energy Value Units
HF -809.9667809 Eh

Spin

S^2

S**2 before annihilation = 0.7914

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2246 -2.9552 1.3098 3.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7102 -102.1346 -99.4367 8.5331 7.2050 -2.4545

Report data Creative Commons License
This HTML file Creative Commons License