GENERAL INFO

Title: /25 25_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474427
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H15BNO2
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: -733.642382414 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3579 -4.6487 -0.0040 8.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8693 -90.2780 -100.9099 -2.7363 -1.5890 -3.8871

JOB |

Energies

Energy Value Units
SCF Done: -733.642382414 Eh
Zero-point correction 0.259825 Eh
Thermal correction to Energy 0.275712 Eh
Thermal correction to Enthalpy 0.276656 Eh
Thermal correction to Gibbs Free Energy 0.214725 Eh
Sum of electronic and zero-point Energies -733.382557 Eh
Sum of electronic and thermal Energies -733.366670 Eh
Sum of electronic and thermal Enthalpies -733.365726 Eh
Sum of electronic and thermal Free Energies -733.427657 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3579 -4.6487 -0.0040 8.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8694 -90.2780 -100.9099 -2.7364 -1.5890 -3.8871

JOB |

Energies

Energy Value Units
SCF Done: -734.439473371 Eh

Energy Value Units
HF -734.4394734 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5670 -4.4958 -0.1064 8.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4998 -90.3913 -101.5342 -3.1611 -1.5816 -3.8973

Report data Creative Commons License
This HTML file Creative Commons License