GENERAL INFO

Title: /58 58_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475206
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: -809.114846381 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3679 -0.2965 -0.6647 5.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7009 -100.9849 -99.3052 -12.6490 4.1700 2.1094

JOB |

Energies

Energy Value Units
SCF Done: -809.114846381 Eh
Zero-point correction 0.279583 Eh
Thermal correction to Energy 0.298041 Eh
Thermal correction to Enthalpy 0.298985 Eh
Thermal correction to Gibbs Free Energy 0.231048 Eh
Sum of electronic and zero-point Energies -808.835263 Eh
Sum of electronic and thermal Energies -808.816805 Eh
Sum of electronic and thermal Enthalpies -808.815861 Eh
Sum of electronic and thermal Free Energies -808.883799 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3679 -0.2965 -0.6647 5.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7009 -100.9849 -99.3052 -12.6490 4.1700 2.1094

JOB |

Energies

Energy Value Units
SCF Done: -810.010440269 Eh

Energy Value Units
HF -810.0104403 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4904 -0.2772 -0.4586 5.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5623 -102.3952 -100.2416 -13.2027 4.1582 2.2752

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