GENERAL INFO

Title: 000113463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 O 3
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: -829.057709029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 -3.4463 3.4228 4.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2855 -111.9806 -116.1077 9.7450 -3.4927 5.7326

JOB |

Energies

Energy Value Units
SCF Done: -829.057620342 Eh
Zero-point correction 0.391525 Eh
Thermal correction to Energy 0.412909 Eh
Thermal correction to Enthalpy 0.413854 Eh
Thermal correction to Gibbs Free Energy 0.338082 Eh
Sum of electronic and zero-point Energies -828.666096 Eh
Sum of electronic and thermal Energies -828.644711 Eh
Sum of electronic and thermal Enthalpies -828.643767 Eh
Sum of electronic and thermal Free Energies -828.719539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2592 3.5612 3.3046 4.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5206 -115.5006 -115.3293 10.0060 2.5267 -6.3096

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