GENERAL INFO

Title: /44 44_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474889
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BN3O
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: -691.819384719 Eh

Spin

S^2

S**2 before annihilation = 0.7805

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9249 1.2829 2.1330 2.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0853 -102.2660 -86.3554 4.2735 -3.4372 -0.3079

JOB |

Energies

Energy Value Units
SCF Done: -691.819384719 Eh
Zero-point correction 0.254610 Eh
Thermal correction to Energy 0.270759 Eh
Thermal correction to Enthalpy 0.271703 Eh
Thermal correction to Gibbs Free Energy 0.208986 Eh
Sum of electronic and zero-point Energies -691.564775 Eh
Sum of electronic and thermal Energies -691.548626 Eh
Sum of electronic and thermal Enthalpies -691.547682 Eh
Sum of electronic and thermal Free Energies -691.610399 Eh

Spin

S^2

S**2 before annihilation = 0.7805

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9249 1.2829 2.1330 2.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0853 -102.2660 -86.3554 4.2735 -3.4372 -0.3079

JOB |

Energies

Energy Value Units
SCF Done: -692.571585085 Eh

Energy Value Units
HF -692.5715851 Eh

Spin

S^2

S**2 before annihilation = 0.7793

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9882 1.1554 2.1445 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1312 -103.5476 -87.1285 4.1480 -3.2793 0.2297

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