GENERAL INFO

Title: /14 14_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474190
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BN3O2
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: -765.711463109 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9666 -2.8637 -1.4482 7.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7754 -102.6736 -96.2786 6.3721 3.4112 -3.1815

JOB |

Energies

Energy Value Units
SCF Done: -765.711463109 Eh
Zero-point correction 0.236512 Eh
Thermal correction to Energy 0.251785 Eh
Thermal correction to Enthalpy 0.252729 Eh
Thermal correction to Gibbs Free Energy 0.193206 Eh
Sum of electronic and zero-point Energies -765.474951 Eh
Sum of electronic and thermal Energies -765.459679 Eh
Sum of electronic and thermal Enthalpies -765.458734 Eh
Sum of electronic and thermal Free Energies -765.518258 Eh

Spin

S^2

S**2 before annihilation = 0.7664

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9666 -2.8637 -1.4482 7.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7754 -102.6736 -96.2786 6.3721 3.4112 -3.1815

JOB |

Energies

Energy Value Units
SCF Done: -766.548522999 Eh

Energy Value Units
HF -766.548523 Eh

Spin

S^2

S**2 before annihilation = 0.7662

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1698 -2.9840 -1.4366 7.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9182 -103.2934 -96.7951 6.7055 3.3649 -3.5722

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