GENERAL INFO

Title: /58 58_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475204
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO6
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: -998.658928793 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3802 0.6135 -1.6422 2.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7375 -118.1166 -116.1837 -0.1807 1.1386 8.9817

JOB |

Energies

Energy Value Units
SCF Done: -998.658928793 Eh
Zero-point correction 0.314908 Eh
Thermal correction to Energy 0.337767 Eh
Thermal correction to Enthalpy 0.338711 Eh
Thermal correction to Gibbs Free Energy 0.259799 Eh
Sum of electronic and zero-point Energies -998.344021 Eh
Sum of electronic and thermal Energies -998.321162 Eh
Sum of electronic and thermal Enthalpies -998.320218 Eh
Sum of electronic and thermal Free Energies -998.399129 Eh

Spin

S^2

S**2 before annihilation = 0.7589

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3802 0.6135 -1.6422 2.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7375 -118.1166 -116.1837 -0.1807 1.1386 8.9817

JOB |

Energies

Energy Value Units
SCF Done: -999.776653832 Eh

Energy Value Units
HF -999.7766538 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3191 0.8515 -1.4413 2.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0438 -119.9652 -116.6962 -0.4689 0.7899 9.2805

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