GENERAL INFO

Title: /21 21_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474356
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BN2O5
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: -1014.38447588 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1887 -4.6680 -1.8905 10.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8127 -129.7349 -119.5883 -14.3555 -8.6103 1.2816

JOB |

Energies

Energy Value Units
SCF Done: -1014.38447588 Eh
Zero-point correction 0.289150 Eh
Thermal correction to Energy 0.310490 Eh
Thermal correction to Enthalpy 0.311435 Eh
Thermal correction to Gibbs Free Energy 0.235539 Eh
Sum of electronic and zero-point Energies -1014.095326 Eh
Sum of electronic and thermal Energies -1014.073985 Eh
Sum of electronic and thermal Enthalpies -1014.073041 Eh
Sum of electronic and thermal Free Energies -1014.148937 Eh

Spin

S^2

S**2 before annihilation = 0.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1887 -4.6680 -1.8905 10.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8126 -129.7348 -119.5883 -14.3555 -8.6103 1.2816

JOB |

Energies

Energy Value Units
SCF Done: -1015.51381518 Eh

Energy Value Units
HF -1015.5138152 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2027 -4.8008 -2.0168 10.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7458 -131.5885 -120.3161 -14.9844 -8.9451 1.0510

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