GENERAL INFO

Title: 000183836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113075
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: -559.525508076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2552 -0.3514 0.5217 0.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5566 -84.1845 -82.6827 -1.5021 1.3529 0.2212

JOB |

Energies

Energy Value Units
SCF Done: -559.525490672 Eh
Zero-point correction 0.264940 Eh
Thermal correction to Energy 0.278499 Eh
Thermal correction to Enthalpy 0.279444 Eh
Thermal correction to Gibbs Free Energy 0.223267 Eh
Sum of electronic and zero-point Energies -559.260551 Eh
Sum of electronic and thermal Energies -559.246991 Eh
Sum of electronic and thermal Enthalpies -559.246047 Eh
Sum of electronic and thermal Free Energies -559.302223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2482 0.2276 0.5895 0.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5005 -84.0486 -82.9023 -1.0860 -1.5872 -0.5764

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