GENERAL INFO

Title: 000040996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -834.916065841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1565 -0.1130 -1.5684 14.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4225 -110.9502 -113.3163 -1.5827 0.3113 1.0116

JOB |

Energies

Energy Value Units
SCF Done: -834.915765520 Eh
Zero-point correction 0.495955 Eh
Thermal correction to Energy 0.515942 Eh
Thermal correction to Enthalpy 0.516886 Eh
Thermal correction to Gibbs Free Energy 0.447893 Eh
Sum of electronic and zero-point Energies -834.419810 Eh
Sum of electronic and thermal Energies -834.399823 Eh
Sum of electronic and thermal Enthalpies -834.398879 Eh
Sum of electronic and thermal Free Energies -834.467873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5075 0.6160 1.3017 13.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1919 -110.5901 -113.7414 1.1868 0.1350 0.3210

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