GENERAL INFO

Title: 000015874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -907.288551646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8042 -0.4223 -1.7841 2.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3459 -121.7867 -134.7358 0.0887 6.4450 0.0511

JOB |

Energies

Energy Value Units
SCF Done: -907.288491885 Eh
Zero-point correction 0.431409 Eh
Thermal correction to Energy 0.456615 Eh
Thermal correction to Enthalpy 0.457559 Eh
Thermal correction to Gibbs Free Energy 0.369974 Eh
Sum of electronic and zero-point Energies -906.857083 Eh
Sum of electronic and thermal Energies -906.831877 Eh
Sum of electronic and thermal Enthalpies -906.830933 Eh
Sum of electronic and thermal Free Energies -906.918518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6436 -0.7030 -1.7599 2.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2352 -121.5629 -134.4744 1.4276 6.7011 0.0547

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