GENERAL INFO

Title: 000094801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -753.880798037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3970 2.8114 0.6731 2.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5608 -111.7338 -104.0694 1.8900 1.6884 -0.1622

JOB |

Energies

Energy Value Units
SCF Done: -753.880805321 Eh
Zero-point correction 0.391480 Eh
Thermal correction to Energy 0.411627 Eh
Thermal correction to Enthalpy 0.412571 Eh
Thermal correction to Gibbs Free Energy 0.338795 Eh
Sum of electronic and zero-point Energies -753.489325 Eh
Sum of electronic and thermal Energies -753.469178 Eh
Sum of electronic and thermal Enthalpies -753.468234 Eh
Sum of electronic and thermal Free Energies -753.542010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4018 2.8298 -0.5878 2.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6629 -111.8547 -104.0518 -2.2859 1.7023 -0.1002

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