GENERAL INFO

Title: 000047035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 2 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1036.87918594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8086 -4.5422 -1.5383 6.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0667 -104.0992 -129.2983 8.5304 0.7330 -3.7723

JOB |

Energies

Energy Value Units
SCF Done: -1036.87924332 Eh
Zero-point correction 0.448745 Eh
Thermal correction to Energy 0.473075 Eh
Thermal correction to Enthalpy 0.474019 Eh
Thermal correction to Gibbs Free Energy 0.396111 Eh
Sum of electronic and zero-point Energies -1036.430498 Eh
Sum of electronic and thermal Energies -1036.406168 Eh
Sum of electronic and thermal Enthalpies -1036.405224 Eh
Sum of electronic and thermal Free Energies -1036.483132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7834 -3.3846 -2.5631 6.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1815 -104.9708 -129.3979 7.5105 2.3647 4.0920

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