GENERAL INFO

Title: 000059670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 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: -940.336615551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8173 -0.2572 2.3723 5.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4518 -125.5116 -135.3447 2.4536 2.5020 -3.1840

JOB |

Energies

Energy Value Units
SCF Done: -940.336488763 Eh
Zero-point correction 0.424456 Eh
Thermal correction to Energy 0.445828 Eh
Thermal correction to Enthalpy 0.446772 Eh
Thermal correction to Gibbs Free Energy 0.373250 Eh
Sum of electronic and zero-point Energies -939.912033 Eh
Sum of electronic and thermal Energies -939.890661 Eh
Sum of electronic and thermal Enthalpies -939.889717 Eh
Sum of electronic and thermal Free Energies -939.963238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8111 0.6871 2.3023 5.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5963 -124.6070 -136.2032 2.2156 -3.4657 0.8712

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