GENERAL INFO

Title: 000059941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -846.962937502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2902 -0.9256 -2.8003 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5827 -119.5218 -125.5917 -2.8847 1.4384 2.9949

JOB |

Energies

Energy Value Units
SCF Done: -846.963014172 Eh
Zero-point correction 0.396605 Eh
Thermal correction to Energy 0.418620 Eh
Thermal correction to Enthalpy 0.419564 Eh
Thermal correction to Gibbs Free Energy 0.346571 Eh
Sum of electronic and zero-point Energies -846.566409 Eh
Sum of electronic and thermal Energies -846.544394 Eh
Sum of electronic and thermal Enthalpies -846.543450 Eh
Sum of electronic and thermal Free Energies -846.616443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 -0.8787 2.8282 2.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6428 -118.1690 -125.3088 4.3578 3.1050 -1.9536

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