GENERAL INFO

Title: 000019766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 37 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: -836.945308713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2394 3.7898 0.2506 3.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6204 -133.7128 -126.8048 -30.0117 -1.9942 -0.2732

JOB |

Energies

Energy Value Units
SCF Done: -836.945302627 Eh
Zero-point correction 0.518244 Eh
Thermal correction to Energy 0.545494 Eh
Thermal correction to Enthalpy 0.546438 Eh
Thermal correction to Gibbs Free Energy 0.455295 Eh
Sum of electronic and zero-point Energies -836.427059 Eh
Sum of electronic and thermal Energies -836.399809 Eh
Sum of electronic and thermal Enthalpies -836.398864 Eh
Sum of electronic and thermal Free Energies -836.490008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2553 3.7924 0.0578 3.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1219 -134.1686 -126.7959 -30.3092 -0.4636 0.0324

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