GENERAL INFO

Title: 000030918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -866.815008160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2336 3.1856 -1.8290 3.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2058 -129.8629 -112.3485 8.9415 0.9621 4.4433

JOB |

Energies

Energy Value Units
SCF Done: -866.814982796 Eh
Zero-point correction 0.382811 Eh
Thermal correction to Energy 0.404184 Eh
Thermal correction to Enthalpy 0.405128 Eh
Thermal correction to Gibbs Free Energy 0.332675 Eh
Sum of electronic and zero-point Energies -866.432171 Eh
Sum of electronic and thermal Energies -866.410799 Eh
Sum of electronic and thermal Enthalpies -866.409855 Eh
Sum of electronic and thermal Free Energies -866.482307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3451 -3.1407 1.8877 3.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7761 -129.1937 -112.5114 -10.0382 -0.3299 4.5996

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