GENERAL INFO

Title: 000066609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 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: -794.075590571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2168 -1.2931 0.1513 1.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7296 -109.4460 -120.1460 5.5253 0.1042 -0.3675

JOB |

Energies

Energy Value Units
SCF Done: -794.075627838 Eh
Zero-point correction 0.421778 Eh
Thermal correction to Energy 0.444442 Eh
Thermal correction to Enthalpy 0.445386 Eh
Thermal correction to Gibbs Free Energy 0.371851 Eh
Sum of electronic and zero-point Energies -793.653850 Eh
Sum of electronic and thermal Energies -793.631186 Eh
Sum of electronic and thermal Enthalpies -793.630241 Eh
Sum of electronic and thermal Free Energies -793.703777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3224 1.1918 0.0836 1.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5296 -108.6127 -120.1402 4.8289 0.0852 0.7572

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