GENERAL INFO

Title: 000092380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 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: -862.023461083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6037 -5.5839 0.1750 5.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6207 -127.7884 -117.2783 -0.7430 9.6624 2.6020

JOB |

Energies

Energy Value Units
SCF Done: -862.023262514 Eh
Zero-point correction 0.373509 Eh
Thermal correction to Energy 0.395174 Eh
Thermal correction to Enthalpy 0.396118 Eh
Thermal correction to Gibbs Free Energy 0.322695 Eh
Sum of electronic and zero-point Energies -861.649753 Eh
Sum of electronic and thermal Energies -861.628089 Eh
Sum of electronic and thermal Enthalpies -861.627144 Eh
Sum of electronic and thermal Free Energies -861.700567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6976 -5.5187 -0.7962 5.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6782 -129.8826 -116.7450 -1.8885 9.4714 0.2712

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