GENERAL INFO

Title: 000058696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38183
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: -846.951122059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2069 1.3709 0.2103 1.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4198 -111.7458 -126.1285 -10.2801 -3.1076 0.2261

JOB |

Energies

Energy Value Units
SCF Done: -846.951121195 Eh
Zero-point correction 0.401012 Eh
Thermal correction to Energy 0.419561 Eh
Thermal correction to Enthalpy 0.420505 Eh
Thermal correction to Gibbs Free Energy 0.353588 Eh
Sum of electronic and zero-point Energies -846.550109 Eh
Sum of electronic and thermal Energies -846.531560 Eh
Sum of electronic and thermal Enthalpies -846.530616 Eh
Sum of electronic and thermal Free Energies -846.597533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1938 -1.3726 0.2120 1.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2552 -111.9731 -126.1570 -10.4245 3.0638 -0.1548

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