GENERAL INFO

Title: 64__tbu_quinoline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477709
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H25BN
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: -742.263198591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8280 -3.3669 0.5491 7.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5733 -87.3723 -113.9381 -8.5011 1.5542 -6.3175

JOB |

Energies

Energy Value Units
SCF Done: -742.263198591 Eh
Zero-point correction 0.390710 Eh
Thermal correction to Energy 0.409760 Eh
Thermal correction to Enthalpy 0.410704 Eh
Thermal correction to Gibbs Free Energy 0.345565 Eh
Sum of electronic and zero-point Energies -741.872488 Eh
Sum of electronic and thermal Energies -741.853439 Eh
Sum of electronic and thermal Enthalpies -741.852495 Eh
Sum of electronic and thermal Free Energies -741.917633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8280 -3.3669 0.5491 7.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5733 -87.3723 -113.9381 -8.5011 1.5542 -6.3175

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