GENERAL INFO

Title: 71__me_benzopiperidine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477670
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C13H21BN
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: -587.446212653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.1795 0.2144 0.8737 26.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
78.3626 -72.9202 -84.8731 -2.6760 4.9648 -3.7069

JOB |

Energies

Energy Value Units
SCF Done: -587.446212653 Eh
Zero-point correction 0.325078 Eh
Thermal correction to Energy 0.339693 Eh
Thermal correction to Enthalpy 0.340638 Eh
Thermal correction to Gibbs Free Energy 0.284299 Eh
Sum of electronic and zero-point Energies -587.121135 Eh
Sum of electronic and thermal Energies -587.106519 Eh
Sum of electronic and thermal Enthalpies -587.105575 Eh
Sum of electronic and thermal Free Energies -587.161914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.1795 0.2144 0.8737 26.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
78.3626 -72.9202 -84.8731 -2.6760 4.9648 -3.7069

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