GENERAL INFO

Title: 000059551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 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: -692.323965848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8224 0.2146 0.5384 1.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9749 -88.3029 -100.5213 9.7621 7.4091 3.8352

JOB |

Energies

Energy Value Units
SCF Done: -692.323945632 Eh
Zero-point correction 0.328542 Eh
Thermal correction to Energy 0.346688 Eh
Thermal correction to Enthalpy 0.347632 Eh
Thermal correction to Gibbs Free Energy 0.281182 Eh
Sum of electronic and zero-point Energies -691.995404 Eh
Sum of electronic and thermal Energies -691.977257 Eh
Sum of electronic and thermal Enthalpies -691.976313 Eh
Sum of electronic and thermal Free Energies -692.042764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8217 -0.2567 -0.5205 1.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7960 -87.4948 -101.2060 -10.3777 -6.2573 2.6285

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