GENERAL INFO

Title: 62__me_quinoline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477905
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H14BN
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -507.045734865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2191 2.0463 -0.6942 10.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2719 -70.0836 -83.6751 11.3587 3.8920 -5.1842

JOB |

Energies

Energy Value Units
SCF Done: -507.045734865 Eh
Zero-point correction 0.227847 Eh
Thermal correction to Energy 0.239502 Eh
Thermal correction to Enthalpy 0.240446 Eh
Thermal correction to Gibbs Free Energy 0.190496 Eh
Sum of electronic and zero-point Energies -506.817888 Eh
Sum of electronic and thermal Energies -506.806233 Eh
Sum of electronic and thermal Enthalpies -506.805289 Eh
Sum of electronic and thermal Free Energies -506.855239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2191 2.0463 -0.6942 10.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2719 -70.0836 -83.6751 11.3587 3.8920 -5.1842

JOB |

Energies

Energy Value Units
SCF Done: -507.153847212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4393 2.0110 -0.6885 10.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5865 -71.5276 -86.3427 11.5305 3.9025 -5.3259

JOB |

Energies

Energy Value Units
SCF Done: -507.153847212 Eh
Zero-point correction 0.226156 Eh
Thermal correction to Energy 0.237843 Eh
Thermal correction to Enthalpy 0.238787 Eh
Thermal correction to Gibbs Free Energy 0.188852 Eh
Sum of electronic and zero-point Energies -506.927691 Eh
Sum of electronic and thermal Energies -506.916004 Eh
Sum of electronic and thermal Enthalpies -506.915060 Eh
Sum of electronic and thermal Free Energies -506.964995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4393 2.0110 -0.6885 10.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5865 -71.5276 -86.3427 11.5305 3.9025 -5.3259

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