GENERAL INFO

Title: /34 34_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474652
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H16BIN
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: -995.971494905 Eh

Spin

S^2

S**2 before annihilation = 0.7872

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2582 -0.5610 0.9864 1.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1227 -118.7817 -132.5720 1.9883 -10.4308 0.8905

JOB |

Energies

Energy Value Units
SCF Done: -995.971494905 Eh
Zero-point correction 0.281507 Eh
Thermal correction to Energy 0.299374 Eh
Thermal correction to Enthalpy 0.300319 Eh
Thermal correction to Gibbs Free Energy 0.230373 Eh
Sum of electronic and zero-point Energies -995.689988 Eh
Sum of electronic and thermal Energies -995.672120 Eh
Sum of electronic and thermal Enthalpies -995.671176 Eh
Sum of electronic and thermal Free Energies -995.741122 Eh

Spin

S^2

S**2 before annihilation = 0.7872

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2582 -0.5610 0.9864 1.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1227 -118.7817 -132.5720 1.9883 -10.4308 0.8905

JOB |

Energies

Energy Value Units
SCF Done: -996.720784250 Eh

Energy Value Units
HF -996.7207843 Eh

Spin

S^2

S**2 before annihilation = 0.7854

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4183 -0.6385 1.0435 1.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3740 -118.9021 -133.5621 2.3345 -10.4612 0.8763

Report data Creative Commons License
This HTML file Creative Commons License