GENERAL INFO

Title: 000064265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 N 1 O 2
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: -909.681113601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4179 -1.8829 -1.5915 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8878 -138.3961 -130.9146 5.0962 2.1757 -5.7900

JOB |

Energies

Energy Value Units
SCF Done: -909.680893999 Eh
Zero-point correction 0.483979 Eh
Thermal correction to Energy 0.505043 Eh
Thermal correction to Enthalpy 0.505988 Eh
Thermal correction to Gibbs Free Energy 0.434416 Eh
Sum of electronic and zero-point Energies -909.196915 Eh
Sum of electronic and thermal Energies -909.175851 Eh
Sum of electronic and thermal Enthalpies -909.174906 Eh
Sum of electronic and thermal Free Energies -909.246478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3250 -1.8475 -1.6531 2.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4998 -138.2629 -131.3061 4.3257 1.6572 -6.1535

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