GENERAL INFO

Title: 75__h_naphthalene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477772
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H15BN
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -545.925886197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9482 9.1367 2.4564 9.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2837 -122.5010 -98.2542 2.4661 0.0203 -8.2407

JOB |

Energies

Energy Value Units
SCF Done: -545.925886197 Eh
Zero-point correction 0.240348 Eh
Thermal correction to Energy 0.252569 Eh
Thermal correction to Enthalpy 0.253513 Eh
Thermal correction to Gibbs Free Energy 0.203077 Eh
Sum of electronic and zero-point Energies -545.685538 Eh
Sum of electronic and thermal Energies -545.673317 Eh
Sum of electronic and thermal Enthalpies -545.672373 Eh
Sum of electronic and thermal Free Energies -545.722810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9482 9.1367 2.4564 9.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2837 -122.5010 -98.2542 2.4661 0.0203 -8.2407

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