GENERAL INFO

Title: 000030281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -712.199623911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7810 1.2871 -1.0498 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7336 -95.6369 -104.5224 0.5018 -2.0610 3.7368

JOB |

Energies

Energy Value Units
SCF Done: -712.199554051 Eh
Zero-point correction 0.316334 Eh
Thermal correction to Energy 0.333787 Eh
Thermal correction to Enthalpy 0.334731 Eh
Thermal correction to Gibbs Free Energy 0.269771 Eh
Sum of electronic and zero-point Energies -711.883220 Eh
Sum of electronic and thermal Energies -711.865767 Eh
Sum of electronic and thermal Enthalpies -711.864823 Eh
Sum of electronic and thermal Free Energies -711.929783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9443 1.2149 -1.0009 1.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5847 -95.2824 -104.3022 3.3844 -1.2901 4.3385

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