GENERAL INFO

Title: 64__tbu_quinoline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477599
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H24BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -741.843759328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9443 2.1406 -0.0397 2.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4097 -105.8759 -119.4399 -3.5903 -5.8307 -4.6917

JOB |

Energies

Energy Value Units
SCF Done: -741.843759328 Eh
Zero-point correction 0.375564 Eh
Thermal correction to Energy 0.394746 Eh
Thermal correction to Enthalpy 0.395690 Eh
Thermal correction to Gibbs Free Energy 0.329659 Eh
Sum of electronic and zero-point Energies -741.468195 Eh
Sum of electronic and thermal Energies -741.449014 Eh
Sum of electronic and thermal Enthalpies -741.448070 Eh
Sum of electronic and thermal Free Energies -741.514101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9443 2.1406 -0.0397 2.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4097 -105.8759 -119.4399 -3.5903 -5.8307 -4.6917

Report data Creative Commons License
This HTML file Creative Commons License