GENERAL INFO

Title: 000214706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H31NO2
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: -908.477143662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5100 -1.3596 -1.9779 2.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8489 -140.9976 -128.0590 0.5178 -4.9687 -3.0172

JOB |

Energies

Energy Value Units
SCF Done: -908.476989213 Eh
Zero-point correction 0.459419 Eh
Thermal correction to Energy 0.481733 Eh
Thermal correction to Enthalpy 0.482677 Eh
Thermal correction to Gibbs Free Energy 0.406085 Eh
Sum of electronic and zero-point Energies -908.017571 Eh
Sum of electronic and thermal Energies -907.995256 Eh
Sum of electronic and thermal Enthalpies -907.994312 Eh
Sum of electronic and thermal Free Energies -908.070904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6271 -0.9126 2.1353 2.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4236 -139.3042 -129.3974 -1.1064 -4.9061 5.3839

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