GENERAL INFO

Title: 000025849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17388
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: -832.120471700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3730 -0.6397 -0.0562 0.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7015 -120.9668 -120.0383 -2.0446 -3.9351 -0.2720

JOB |

Energies

Energy Value Units
SCF Done: -832.120489943 Eh
Zero-point correction 0.432361 Eh
Thermal correction to Energy 0.453821 Eh
Thermal correction to Enthalpy 0.454765 Eh
Thermal correction to Gibbs Free Energy 0.382368 Eh
Sum of electronic and zero-point Energies -831.688129 Eh
Sum of electronic and thermal Energies -831.666669 Eh
Sum of electronic and thermal Enthalpies -831.665725 Eh
Sum of electronic and thermal Free Energies -831.738122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 0.6867 0.0117 0.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4800 -120.2949 -120.8638 2.0921 3.9294 0.0606

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