GENERAL INFO

Title: /21 21_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477226
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BN2O2
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: -711.593803218 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1317 5.0173 -0.5934 9.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8419 -78.8566 -95.7770 5.3653 10.3568 1.1663

JOB |

Energies

Energy Value Units
SCF Done: -711.593803218 Eh
Zero-point correction 0.243233 Eh
Thermal correction to Energy 0.258436 Eh
Thermal correction to Enthalpy 0.259381 Eh
Thermal correction to Gibbs Free Energy 0.199188 Eh
Sum of electronic and zero-point Energies -711.350570 Eh
Sum of electronic and thermal Energies -711.335367 Eh
Sum of electronic and thermal Enthalpies -711.334423 Eh
Sum of electronic and thermal Free Energies -711.394615 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1317 5.0173 -0.5934 9.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8419 -78.8566 -95.7770 5.3653 10.3568 1.1663

JOB |

Energies

Energy Value Units
SCF Done: -712.370733062 Eh

Energy Value Units
HF -712.3707331 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1825 4.9992 -0.4567 9.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8868 -79.8697 -96.3438 4.9978 10.5920 1.2048

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