GENERAL INFO

Title: /29 29_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474516
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: -691.778420380 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5969 0.1152 0.1983 3.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4682 -96.7793 -94.0977 6.0861 0.1879 0.9715

JOB |

Energies

Energy Value Units
SCF Done: -691.778420380 Eh
Zero-point correction 0.254646 Eh
Thermal correction to Energy 0.269657 Eh
Thermal correction to Enthalpy 0.270602 Eh
Thermal correction to Gibbs Free Energy 0.211267 Eh
Sum of electronic and zero-point Energies -691.523775 Eh
Sum of electronic and thermal Energies -691.508763 Eh
Sum of electronic and thermal Enthalpies -691.507819 Eh
Sum of electronic and thermal Free Energies -691.567154 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5969 0.1152 0.1983 3.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4682 -96.7793 -94.0977 6.0861 0.1879 0.9715

JOB |

Energies

Energy Value Units
SCF Done: -692.527826724 Eh

Energy Value Units
HF -692.5278267 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6401 0.2428 0.0784 3.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3252 -97.3403 -94.6290 6.7561 -0.2663 1.2528

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