GENERAL INFO

Title: 000065596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: -720.352871149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3596 2.0556 1.0273 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9236 -112.2948 -108.6356 12.6935 10.5707 -2.4452

JOB |

Energies

Energy Value Units
SCF Done: -720.352846795 Eh
Zero-point correction 0.457441 Eh
Thermal correction to Energy 0.481154 Eh
Thermal correction to Enthalpy 0.482099 Eh
Thermal correction to Gibbs Free Energy 0.399814 Eh
Sum of electronic and zero-point Energies -719.895406 Eh
Sum of electronic and thermal Energies -719.871692 Eh
Sum of electronic and thermal Enthalpies -719.870748 Eh
Sum of electronic and thermal Free Energies -719.953033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3668 1.9959 1.1365 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8097 -112.0946 -109.0092 12.0631 11.2071 -2.7206

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