GENERAL INFO

Title: 000024629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 2
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: -598.083063615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3465 0.8396 -0.6007 1.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7682 -87.4352 -79.8254 7.0863 8.5680 -3.5982

JOB |

Energies

Energy Value Units
SCF Done: -598.083009319 Eh
Zero-point correction 0.298797 Eh
Thermal correction to Energy 0.315216 Eh
Thermal correction to Enthalpy 0.316160 Eh
Thermal correction to Gibbs Free Energy 0.253150 Eh
Sum of electronic and zero-point Energies -597.784212 Eh
Sum of electronic and thermal Energies -597.767793 Eh
Sum of electronic and thermal Enthalpies -597.766849 Eh
Sum of electronic and thermal Free Energies -597.829859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3192 -0.9698 -0.3779 1.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0674 -85.0226 -82.8283 4.7761 -9.3931 5.1574

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