GENERAL INFO

Title: /18 18_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474279
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H16BN4O2
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: -1050.64944459 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6745 -2.6548 -1.0446 5.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7640 -119.7482 -148.7787 5.8236 -6.3364 5.2715

JOB |

Energies

Energy Value Units
SCF Done: -1050.64944459 Eh
Zero-point correction 0.314612 Eh
Thermal correction to Energy 0.335728 Eh
Thermal correction to Enthalpy 0.336673 Eh
Thermal correction to Gibbs Free Energy 0.261504 Eh
Sum of electronic and zero-point Energies -1050.334833 Eh
Sum of electronic and thermal Energies -1050.313716 Eh
Sum of electronic and thermal Enthalpies -1050.312772 Eh
Sum of electronic and thermal Free Energies -1050.387941 Eh

Spin

S^2

S**2 before annihilation = 0.7792

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6745 -2.6548 -1.0446 5.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7640 -119.7482 -148.7787 5.8236 -6.3365 5.2715

JOB |

Energies

Energy Value Units
SCF Done: -1051.78406799 Eh

Energy Value Units
HF -1051.784068 Eh

Spin

S^2

S**2 before annihilation = 0.7780

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8098 -2.6936 -1.0666 5.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7730 -119.8646 -149.6252 6.2273 -5.9598 5.1717

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