GENERAL INFO

Title: 000002147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -559.567826438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0491 -0.6860 0.0581 1.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8263 -79.2604 -85.8876 0.0806 -4.2397 -2.6242

JOB |

Energies

Energy Value Units
SCF Done: -559.567808862 Eh
Zero-point correction 0.269305 Eh
Thermal correction to Energy 0.281102 Eh
Thermal correction to Enthalpy 0.282046 Eh
Thermal correction to Gibbs Free Energy 0.232590 Eh
Sum of electronic and zero-point Energies -559.298504 Eh
Sum of electronic and thermal Energies -559.286707 Eh
Sum of electronic and thermal Enthalpies -559.285763 Eh
Sum of electronic and thermal Free Energies -559.335219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0472 -0.6853 0.0927 1.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2057 -79.4293 -85.6093 -0.1754 -4.3042 -2.8093

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