GENERAL INFO

Title: 000090676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -832.071785238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8340 0.1165 -0.5750 4.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1761 -117.3628 -126.0509 0.8705 -2.2163 0.6345

JOB |

Energies

Energy Value Units
SCF Done: -832.071788159 Eh
Zero-point correction 0.425921 Eh
Thermal correction to Energy 0.449192 Eh
Thermal correction to Enthalpy 0.450137 Eh
Thermal correction to Gibbs Free Energy 0.375486 Eh
Sum of electronic and zero-point Energies -831.645867 Eh
Sum of electronic and thermal Energies -831.622596 Eh
Sum of electronic and thermal Enthalpies -831.621652 Eh
Sum of electronic and thermal Free Energies -831.696302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8329 -0.3131 -0.5025 4.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2268 -117.3109 -125.9872 -0.4105 -2.1401 0.3482

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