GENERAL INFO

Title: /105 105_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476294
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H18BINO2
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: -1185.49179336 Eh

Spin

S^2

S**2 before annihilation = 0.7920

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2024 0.5683 0.5580 1.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3241 -133.6311 -151.7330 -1.8823 -12.3366 0.4498

JOB |

Energies

Energy Value Units
SCF Done: -1185.49179336 Eh
Zero-point correction 0.319424 Eh
Thermal correction to Energy 0.340921 Eh
Thermal correction to Enthalpy 0.341865 Eh
Thermal correction to Gibbs Free Energy 0.265572 Eh
Sum of electronic and zero-point Energies -1185.172369 Eh
Sum of electronic and thermal Energies -1185.150872 Eh
Sum of electronic and thermal Enthalpies -1185.149928 Eh
Sum of electronic and thermal Free Energies -1185.226221 Eh

Spin

S^2

S**2 before annihilation = 0.7920

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2024 0.5682 0.5580 1.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3241 -133.6311 -151.7330 -1.8823 -12.3366 0.4498

JOB |

Energies

Energy Value Units
SCF Done: -1186.45796206 Eh

Energy Value Units
HF -1186.4579621 Eh

Spin

S^2

S**2 before annihilation = 0.7905

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3380 0.7020 0.5077 1.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4806 -134.2500 -152.7516 -1.6776 -12.1012 0.3081

Report data Creative Commons License
This HTML file Creative Commons License