GENERAL INFO

Title: 000236586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO
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: -832.132275192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4357 2.2020 -0.9082 2.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6746 -117.7757 -120.3985 -1.3315 2.0197 0.6646

JOB |

Energies

Energy Value Units
SCF Done: -832.132301062 Eh
Zero-point correction 0.432512 Eh
Thermal correction to Energy 0.453842 Eh
Thermal correction to Enthalpy 0.454786 Eh
Thermal correction to Gibbs Free Energy 0.381380 Eh
Sum of electronic and zero-point Energies -831.699789 Eh
Sum of electronic and thermal Energies -831.678459 Eh
Sum of electronic and thermal Enthalpies -831.677515 Eh
Sum of electronic and thermal Free Energies -831.750921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3983 -2.3814 0.1783 2.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5372 -119.1248 -119.7786 1.9927 -1.5687 1.1896

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