GENERAL INFO

Title: 000117617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 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: -679.900059572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9575 0.5880 0.1935 2.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7442 -98.5325 -102.6794 -4.7656 1.1989 -0.8737

JOB |

Energies

Energy Value Units
SCF Done: -679.899964872 Eh
Zero-point correction 0.409503 Eh
Thermal correction to Energy 0.429123 Eh
Thermal correction to Enthalpy 0.430067 Eh
Thermal correction to Gibbs Free Energy 0.358166 Eh
Sum of electronic and zero-point Energies -679.490462 Eh
Sum of electronic and thermal Energies -679.470842 Eh
Sum of electronic and thermal Enthalpies -679.469898 Eh
Sum of electronic and thermal Free Energies -679.541799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9562 -0.6147 0.1082 2.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0860 -98.8718 -102.3712 -4.6942 -1.8779 1.3861

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