GENERAL INFO

Title: /16 16_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474238
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H14BINO
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: -1069.87314723 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6013 2.9104 -4.4454 10.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8040 -143.1083 -123.0876 19.0307 -1.2636 -0.0280

JOB |

Energies

Energy Value Units
SCF Done: -1069.87314723 Eh
Zero-point correction 0.263401 Eh
Thermal correction to Energy 0.281927 Eh
Thermal correction to Enthalpy 0.282871 Eh
Thermal correction to Gibbs Free Energy 0.211317 Eh
Sum of electronic and zero-point Energies -1069.609746 Eh
Sum of electronic and thermal Energies -1069.591220 Eh
Sum of electronic and thermal Enthalpies -1069.590276 Eh
Sum of electronic and thermal Free Energies -1069.661830 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6013 2.9104 -4.4454 10.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8040 -143.1083 -123.0875 19.0307 -1.2636 -0.0280

JOB |

Energies

Energy Value Units
SCF Done: -1070.71018576 Eh

Energy Value Units
HF -1070.7101858 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7493 2.7346 -4.3595 11.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8610 -144.7067 -123.3468 19.7824 -0.9748 -0.0452

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