GENERAL INFO

Title: 000009942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -883.834281692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6139 -0.0712 -1.8985 4.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5764 -118.7077 -124.4543 4.7502 8.1039 1.1685

JOB |

Energies

Energy Value Units
SCF Done: -883.834308752 Eh
Zero-point correction 0.383350 Eh
Thermal correction to Energy 0.403362 Eh
Thermal correction to Enthalpy 0.404306 Eh
Thermal correction to Gibbs Free Energy 0.331614 Eh
Sum of electronic and zero-point Energies -883.450959 Eh
Sum of electronic and thermal Energies -883.430947 Eh
Sum of electronic and thermal Enthalpies -883.430003 Eh
Sum of electronic and thermal Free Energies -883.502695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6190 0.0866 1.8883 4.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0482 -118.1782 -124.4751 -3.2959 7.5836 -1.4730

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