GENERAL INFO

Title: 000257454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161841
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: -832.150414436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1344 -0.8491 -0.4929 1.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3318 -120.3330 -123.4471 1.1524 1.5210 2.4408

JOB |

Energies

Energy Value Units
SCF Done: -832.150376053 Eh
Zero-point correction 0.432111 Eh
Thermal correction to Energy 0.453635 Eh
Thermal correction to Enthalpy 0.454580 Eh
Thermal correction to Gibbs Free Energy 0.382651 Eh
Sum of electronic and zero-point Energies -831.718265 Eh
Sum of electronic and thermal Energies -831.696741 Eh
Sum of electronic and thermal Enthalpies -831.695797 Eh
Sum of electronic and thermal Free Energies -831.767725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0611 0.8665 -0.6114 1.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1885 -120.5858 -123.5610 1.5538 -1.6941 -2.3727

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