GENERAL INFO

Title: 000155798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3
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: -671.299516734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0605 -2.6574 -0.8078 3.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6683 -93.6080 -99.8189 -13.0768 0.2407 0.8541

JOB |

Energies

Energy Value Units
SCF Done: -671.299558719 Eh
Zero-point correction 0.324654 Eh
Thermal correction to Energy 0.339650 Eh
Thermal correction to Enthalpy 0.340594 Eh
Thermal correction to Gibbs Free Energy 0.282182 Eh
Sum of electronic and zero-point Energies -670.974905 Eh
Sum of electronic and thermal Energies -670.959909 Eh
Sum of electronic and thermal Enthalpies -670.958965 Eh
Sum of electronic and thermal Free Energies -671.017377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9429 2.7436 0.8123 3.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1692 -94.8626 -99.8447 13.9674 -0.0027 0.8188

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