GENERAL INFO

Title: 000039549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26249
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: -832.057879865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6752 0.3618 1.9840 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2280 -122.0773 -127.0231 0.9646 1.1285 -1.2595

JOB |

Energies

Energy Value Units
SCF Done: -832.057873803 Eh
Zero-point correction 0.431309 Eh
Thermal correction to Energy 0.452514 Eh
Thermal correction to Enthalpy 0.453458 Eh
Thermal correction to Gibbs Free Energy 0.380096 Eh
Sum of electronic and zero-point Energies -831.626565 Eh
Sum of electronic and thermal Energies -831.605360 Eh
Sum of electronic and thermal Enthalpies -831.604415 Eh
Sum of electronic and thermal Free Energies -831.677778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6915 -0.2246 1.9909 2.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0684 -121.9072 -127.0766 0.6626 -1.2231 0.7707

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